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

C39H75NO5 — CID 155278364

IUPAC[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
SMILESCCCC/C=C\COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCC)CCCCCCC
InChIInChI=1S/C39H75NO5/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/h20,27,37,41H,4-19,21-26,28-36H2,1-3H3/b27-20-
InChIKeyNIYMINOQGSCVSE-OOAXWGSJSA-N
MW638.03 g/mol
LogP10.49
Rot. Bonds35

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

[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate (PubChem CID 155278364) has the molecular formula C39H75NO5 and a molecular weight of 638.03 g/mol. Its IUPAC name is [(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate.

Molecular Properties

Compound Name[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
PubChem CID155278364
Molecular FormulaC39H75NO5
Molecular Weight638.03 g/mol
Exact Mass637.56
IUPAC Name[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
SMILESCCCC/C=C\COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCC)CCCCCCC
InChIInChI=1S/C39H75NO5/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/h20,27,37,41H,4-19,21-26,28-36H2,1-3H3/b27-20-
InChIKeyNIYMINOQGSCVSE-OOAXWGSJSA-N
XLogP10.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.03
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155720041
heptadecan-9-yl 8-[2-hydroxyethyl-[(9E,12E)-octadeca-9,12-dienyl]amino]octanoate
CID 163381112
heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 166922904
nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 126717425
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 8-[hexyl(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(nonyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(octadecyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(octyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl(tetradecyl)amino]octanoate;heptadecan-9-yl 8-[3-hydroxypropyl(nonyl)amino]octanoate
CID 158415318
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335

Frequently Asked Questions

What is the IUPAC name of [(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The IUPAC name of [(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate (CID 155278364) is [(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate.
What is the SMILES notation for [(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The canonical SMILES for [(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate is CCCC/C=C\COC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OC(CCCCCC)CCCCCCC.
What is the InChIKey of [(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
The InChIKey is NIYMINOQGSCVSE-OOAXWGSJSA-N. The full InChI is InChI=1S/C39H75NO5/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/h20,27,37,41H,4-19,21-26,28-36H2,1-3H3/b27-20-.
What are the key properties of [(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate?
[(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate has a molecular weight of 638.03 g/mol, XLogP of 10.49, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hept-2-enyl] 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 155278364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).