[(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate

C33H65NO2 — CID 56968493

IUPAC[(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C33H65NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-29-32(28-25-23-21-12-10-8-6-2)36-33(35)30-27-31-34(3)4/h16-17,32H,5-15,18-31H2,1-4H3/b17-16-
InChIKeyGKXYYHJKMCMWBN-MSUUIHNZSA-N
MW507.89 g/mol
LogP10.42
Rot. Bonds28

About [(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate

[(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate (PubChem CID 56968493) has the molecular formula C33H65NO2 and a molecular weight of 507.89 g/mol. Its IUPAC name is [(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate
PubChem CID56968493
Molecular FormulaC33H65NO2
Molecular Weight507.89 g/mol
Exact Mass507.50
IUPAC Name[(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C33H65NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-29-32(28-25-23-21-12-10-8-6-2)36-33(35)30-27-31-34(3)4/h16-17,32H,5-15,18-31H2,1-4H3/b17-16-
InChIKeyGKXYYHJKMCMWBN-MSUUIHNZSA-N
XLogP10.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.89
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate (CID 56968493) is [(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate is CCCCCCCC/C=C\CCCCCCCC(CCCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate?
The InChIKey is GKXYYHJKMCMWBN-MSUUIHNZSA-N. The full InChI is InChI=1S/C33H65NO2/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-29-32(28-25-23-21-12-10-8-6-2)36-33(35)30-27-31-34(3)4/h16-17,32H,5-15,18-31H2,1-4H3/b17-16-.
What are the key properties of [(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate?
[(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate has a molecular weight of 507.89 g/mol, XLogP of 10.42, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-heptacos-18-en-10-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 56968493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).