[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate

C155H64ClN3O9 — CID 167615083

IUPAC[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCOCCN.NCCOCCCC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C116H6.C16H25NO3.C10H14O.C7H4ClNO4.C6H15NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;17-9-11-19-10-5-8-16(18)20-12-15-13-6-3-1-2-4-7-14(13)15;11-7-10-8-5-3-1-2-4-6-9(8)10;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-3-5-8-6-4-7/h1-2H3;13-15H,3-12,17H2;8-11H,3-7H2;1-4H;2-7H2,1H3/t;13-,14+,15?;8-,9+,10?;;
InChIKeyLPXDQXOLWQGBBF-IZMTUNLYSA-N
MW2147.68 g/mol
LogP7.46
Rot. Bonds16

About [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate

[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate (PubChem CID 167615083) has the molecular formula C155H64ClN3O9 and a molecular weight of 2147.68 g/mol. Its IUPAC name is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate
PubChem CID167615083
Molecular FormulaC155H64ClN3O9
Molecular Weight2147.68 g/mol
Exact Mass2145.43
IUPAC Name[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCOCCN.NCCOCCCC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C116H6.C16H25NO3.C10H14O.C7H4ClNO4.C6H15NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;17-9-11-19-10-5-8-16(18)20-12-15-13-6-3-1-2-4-7-14(13)15;11-7-10-8-5-3-1-2-4-6-9(8)10;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-3-5-8-6-4-7/h1-2H3;13-15H,3-12,17H2;8-11H,3-7H2;1-4H;2-7H2,1H3/t;13-,14+,15?;8-,9+,10?;;
InChIKeyLPXDQXOLWQGBBF-IZMTUNLYSA-N
XLogP7.46
TPSA186.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002147.68
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate with MolForge

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Related Compounds

9-bicyclo[6.1.0]non-4-ynylmethyl (4-nitrophenyl) carbonate;propane
CID 155748779
2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 154803626
5-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylsulfamoylamino]pentyl (4-nitrophenyl) carbonate
CID 177293538
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(cyclopenta-1,3-diene);(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) propyl carbonate;propan-1-ol
CID 158839322
[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate
CID 158534822
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 4-decanoyloxycyclohexane-1-carboxylate
CID 18606767
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
(4-nitrophenyl)methyl hexadecanoate
CID 14440564

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate?
The IUPAC name of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate (CID 167615083) is [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCOCCN.NCCOCCCC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate?
The InChIKey is LPXDQXOLWQGBBF-IZMTUNLYSA-N. The full InChI is InChI=1S/C116H6.C16H25NO3.C10H14O.C7H4ClNO4.C6H15NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;17-9-11-19-10-5-8-16(18)20-12-15-13-6-3-1-2-4-7-14(13)15;11-7-10-8-5-3-1-2-4-6-9(8)10;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-3-5-8-6-4-7/h1-2H3;13-15H,3-12,17H2;8-11H,3-7H2;1-4H;2-7H2,1H3/t;13-,14+,15?;8-,9+,10?;;.
What are the key properties of [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate?
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate has a molecular weight of 2147.68 g/mol, XLogP of 7.46, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methanol;[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-(2-aminoethoxy)butanoate;2-butoxyethanamine;hexadecahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114-heptapentacontayne;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 167615083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).