[(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate

C72H139N3O14 — CID 170746331

IUPAC[(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate
SMILESCC/C=C\CCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCOCOCC(CCCC)CCCCCC)CCC(=O)OCCOCOCC(CCCC)CCCCCC)CCC(=O)OCCOCOCC(CCCC)CCCCCC
InChIInChI=1S/C72H139N3O14/c1-9-16-23-27-28-32-53-86-69(76)41-49-74(50-42-70(77)87-57-54-80-63-83-60-66(35-20-13-5)38-29-24-17-10-2)47-33-45-73(8)46-34-48-75(51-43-71(78)88-58-55-81-64-84-61-67(36-21-14-6)39-30-25-18-11-3)52-44-72(79)89-59-56-82-65-85-62-68(37-22-15-7)40-31-26-19-12-4/h16,23,66-68H,9-15,17-22,24-65H2,1-8H3/b23-16-
InChIKeyBMJSNLYPBNLDGV-KQWNVCNZSA-N
MW1270.91 g/mol
LogP15.47
Rot. Bonds71

About [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate

[(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate (PubChem CID 170746331) has the molecular formula C72H139N3O14 and a molecular weight of 1270.91 g/mol. Its IUPAC name is [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name[(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate
PubChem CID170746331
Molecular FormulaC72H139N3O14
Molecular Weight1270.91 g/mol
Exact Mass1270.03
IUPAC Name[(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate
SMILESCC/C=C\CCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCOCOCC(CCCC)CCCCCC)CCC(=O)OCCOCOCC(CCCC)CCCCCC)CCC(=O)OCCOCOCC(CCCC)CCCCCC
InChIInChI=1S/C72H139N3O14/c1-9-16-23-27-28-32-53-86-69(76)41-49-74(50-42-70(77)87-57-54-80-63-83-60-66(35-20-13-5)38-29-24-17-10-2)47-33-45-73(8)46-34-48-75(51-43-71(78)88-58-55-81-64-84-61-67(36-21-14-6)39-30-25-18-11-3)52-44-72(79)89-59-56-82-65-85-62-68(37-22-15-7)40-31-26-19-12-4/h16,23,66-68H,9-15,17-22,24-65H2,1-8H3/b23-16-
InChIKeyBMJSNLYPBNLDGV-KQWNVCNZSA-N
XLogP15.47
TPSA170.30 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds71
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.91
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate with MolForge

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Related Compounds

[(Z)-oct-5-enyl] 3-[3-[methyl-[3-[[3-[(Z)-oct-5-enoxy]-3-oxopropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 176792145
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate
CID 169121769
6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
CID 171770944
2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate
CID 171658680
tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389648
[(Z)-18-[3-[2-[bis[2-[[3-[(Z)-12-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyoctadec-9-enoxy]-3-oxopropyl]-methylamino]ethyl]amino]ethyl-methylamino]propanoyloxy]octadec-9-en-7-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 170015304
propyl 3-[3-[3-[bis[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[(Z)-oct-3-enoxy]-3-oxopropyl]amino]propanoate
CID 174252420
2-[2-[2-[2-[9-[(E)-octadec-9-enoyl]oxyoctadecanoyloxy]ethoxy]ethoxymethoxy]ethoxy]ethyl 9-[(E)-octadec-9-enoyl]oxyoctadecanoate
CID 156621563
dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388579
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565

Frequently Asked Questions

What is the IUPAC name of [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate (CID 170746331) is [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate is CC/C=C\CCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCOCOCC(CCCC)CCCCCC)CCC(=O)OCCOCOCC(CCCC)CCCCCC)CCC(=O)OCCOCOCC(CCCC)CCCCCC.
What is the InChIKey of [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate?
The InChIKey is BMJSNLYPBNLDGV-KQWNVCNZSA-N. The full InChI is InChI=1S/C72H139N3O14/c1-9-16-23-27-28-32-53-86-69(76)41-49-74(50-42-70(77)87-57-54-80-63-83-60-66(35-20-13-5)38-29-24-17-10-2)47-33-45-73(8)46-34-48-75(51-43-71(78)88-58-55-81-64-84-61-67(36-21-14-6)39-30-25-18-11-3)52-44-72(79)89-59-56-82-65-85-62-68(37-22-15-7)40-31-26-19-12-4/h16,23,66-68H,9-15,17-22,24-65H2,1-8H3/b23-16-.
What are the key properties of [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate?
[(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 1270.91 g/mol, XLogP of 15.47, 71 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-oct-5-enyl] 3-[3-[3-[bis[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-(2-butyloctoxymethoxy)ethoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 170746331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).