[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate

C39H73NO5 — CID 155720041

IUPAC[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
SMILESCCCC/C=C\COC(=O)CCCCCCCN(CC=O)CCCCCCCC(=O)OC(CCCCCC)CCCCCCC
InChIInChI=1S/C39H73NO5/c1-4-7-10-15-22-29-37(28-21-12-9-6-3)45-39(43)31-24-17-14-19-26-33-40(34-35-41)32-25-18-13-16-23-30-38(42)44-36-27-20-11-8-5-2/h20,27,35,37H,4-19,21-26,28-34,36H2,1-3H3/b27-20-
InChIKeyUDWVZNFPUQLHEL-OOAXWGSJSA-N
MW636.02 g/mol
LogP10.70
Rot. Bonds35

About [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate

[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate (PubChem CID 155720041) has the molecular formula C39H73NO5 and a molecular weight of 636.02 g/mol. Its IUPAC name is [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate.

Molecular Properties

Compound Name[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
PubChem CID155720041
Molecular FormulaC39H73NO5
Molecular Weight636.02 g/mol
Exact Mass635.55
IUPAC Name[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
SMILESCCCC/C=C\COC(=O)CCCCCCCN(CC=O)CCCCCCCC(=O)OC(CCCCCC)CCCCCCC
InChIInChI=1S/C39H73NO5/c1-4-7-10-15-22-29-37(28-21-12-9-6-3)45-39(43)31-24-17-14-19-26-33-40(34-35-41)32-25-18-13-16-23-30-38(42)44-36-27-20-11-8-5-2/h20,27,35,37H,4-19,21-26,28-34,36H2,1-3H3/b27-20-
InChIKeyUDWVZNFPUQLHEL-OOAXWGSJSA-N
XLogP10.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.02
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate with MolForge

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Related Compounds

[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278364
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate
CID 123953777
[(Z)-non-2-enyl] 6-[(4-oxo-4-tridecan-7-yloxybutyl)-prop-1-en-2-ylamino]hexanoate
CID 168736547
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484

Frequently Asked Questions

What is the IUPAC name of [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The IUPAC name of [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate (CID 155720041) is [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate.
What is the SMILES notation for [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The canonical SMILES for [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate is CCCC/C=C\COC(=O)CCCCCCCN(CC=O)CCCCCCCC(=O)OC(CCCCCC)CCCCCCC.
What is the InChIKey of [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The InChIKey is UDWVZNFPUQLHEL-OOAXWGSJSA-N. The full InChI is InChI=1S/C39H73NO5/c1-4-7-10-15-22-29-37(28-21-12-9-6-3)45-39(43)31-24-17-14-19-26-33-40(34-35-41)32-25-18-13-16-23-30-38(42)44-36-27-20-11-8-5-2/h20,27,35,37H,4-19,21-26,28-34,36H2,1-3H3/b27-20-.
What are the key properties of [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate has a molecular weight of 636.02 g/mol, XLogP of 10.70, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 155720041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).