6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate

C46H83NO7 — CID 176573227

IUPAC6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
SMILESCC(C)=CCCC(C)CCOC(CCC(=O)OCCCCCCN(CCO)CCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)OCCC(C)CCC=C(C)C
InChIInChI=1S/C46H83NO7/c1-36(2)17-14-19-38(5)25-33-52-44(53-34-26-39(6)20-15-18-37(3)4)23-22-42(49)51-32-13-11-10-12-28-47(30-31-48)29-16-21-43(50)54-41-35-40-24-27-46(41,9)45(40,7)8/h17-18,38-41,44,48H,10-16,19-35H2,1-9H3/t38?,39?,40-,41+,44?,46+/m0/s1
InChIKeySKMRXLOQTMZAEW-MYBCCOIYSA-N
MW762.17 g/mol
LogP10.61
Rot. Bonds31

About 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate

6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate (PubChem CID 176573227) has the molecular formula C46H83NO7 and a molecular weight of 762.17 g/mol. Its IUPAC name is 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate.

Molecular Properties

Compound Name6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
PubChem CID176573227
Molecular FormulaC46H83NO7
Molecular Weight762.17 g/mol
Exact Mass761.62
IUPAC Name6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
SMILESCC(C)=CCCC(C)CCOC(CCC(=O)OCCCCCCN(CCO)CCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)OCCC(C)CCC=C(C)C
InChIInChI=1S/C46H83NO7/c1-36(2)17-14-19-38(5)25-33-52-44(53-34-26-39(6)20-15-18-37(3)4)23-22-42(49)51-32-13-11-10-12-28-47(30-31-48)29-16-21-43(50)54-41-35-40-24-27-46(41,9)45(40,7)8/h17-18,38-41,44,48H,10-16,19-35H2,1-9H3/t38?,39?,40-,41+,44?,46+/m0/s1
InChIKeySKMRXLOQTMZAEW-MYBCCOIYSA-N
XLogP10.61
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.17
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate with MolForge

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Related Compounds

[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate
CID 171051530
6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
CID 176573285
3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178070143
4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552618
1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 170937807
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
3-pentyloctyl 8-[[8-oxo-8-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]-[4-(1,3-thiazol-2-yl)butyl]amino]octanoate
CID 170937716
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate
CID 140930223
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate
CID 178085149

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate?
The IUPAC name of 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate (CID 176573227) is 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate.
What is the SMILES notation for 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate?
The canonical SMILES for 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate is CC(C)=CCCC(C)CCOC(CCC(=O)OCCCCCCN(CCO)CCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)OCCC(C)CCC=C(C)C.
What is the InChIKey of 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate?
The InChIKey is SKMRXLOQTMZAEW-MYBCCOIYSA-N. The full InChI is InChI=1S/C46H83NO7/c1-36(2)17-14-19-38(5)25-33-52-44(53-34-26-39(6)20-15-18-37(3)4)23-22-42(49)51-32-13-11-10-12-28-47(30-31-48)29-16-21-43(50)54-41-35-40-24-27-46(41,9)45(40,7)8/h17-18,38-41,44,48H,10-16,19-35H2,1-9H3/t38?,39?,40-,41+,44?,46+/m0/s1.
What are the key properties of 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate?
6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate has a molecular weight of 762.17 g/mol, XLogP of 10.61, 31 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate is sourced from PubChem (CID 176573227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).