N-acetyl-3-octadec-7-enylbenzamide

C27H43NO2 — CID 142668862

IUPACN-acetyl-3-octadec-7-enylbenzamide
SMILESCCCCCCCCCCC=CCCCCCCc1cccc(C(=O)NC(C)=O)c1
InChIInChI=1S/C27H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22-26(23-25)27(30)28-24(2)29/h12-13,19,21-23H,3-11,14-18,20H2,1-2H3,(H,28,29,30)
InChIKeyOREPMVVQTCZUNU-UHFFFAOYSA-N
MW413.65 g/mol
LogP7.54
Rot. Bonds17

About N-acetyl-3-octadec-7-enylbenzamide

N-acetyl-3-octadec-7-enylbenzamide (PubChem CID 142668862) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is N-acetyl-3-octadec-7-enylbenzamide.

Molecular Properties

Compound NameN-acetyl-3-octadec-7-enylbenzamide
PubChem CID142668862
Molecular FormulaC27H43NO2
Molecular Weight413.65 g/mol
Exact Mass413.33
IUPAC NameN-acetyl-3-octadec-7-enylbenzamide
SMILESCCCCCCCCCCC=CCCCCCCc1cccc(C(=O)NC(C)=O)c1
InChIInChI=1S/C27H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22-26(23-25)27(30)28-24(2)29/h12-13,19,21-23H,3-11,14-18,20H2,1-2H3,(H,28,29,30)
InChIKeyOREPMVVQTCZUNU-UHFFFAOYSA-N
XLogP7.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-octadec-7-enylbenzoic acid
CID 142668812
N-(hydroxymethyl)-3-tetradecylbenzamide
CID 57272721
methyl 2-[(3-hexylbenzoyl)amino]acetate
CID 138465630
3-octylbenzoate
CID 140615261
acetyl 3-octylbenzoate
CID 57291540
sodium 3-pentylbenzoate
CID 169082106
ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide
CID 143004513
8-(3-acetylphenyl)octanal
CID 177486037
[(Z)-heptadec-10-enyl]benzene
CID 175397737
nonadec-10-enylbenzene
CID 54264053
[(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate
CID 130197537
N-(hydroxymethyl)-3-tridec-1-enylbenzamide
CID 57068829

Frequently Asked Questions

What is the IUPAC name of N-acetyl-3-octadec-7-enylbenzamide?
The IUPAC name of N-acetyl-3-octadec-7-enylbenzamide (CID 142668862) is N-acetyl-3-octadec-7-enylbenzamide.
What is the SMILES notation for N-acetyl-3-octadec-7-enylbenzamide?
The canonical SMILES for N-acetyl-3-octadec-7-enylbenzamide is CCCCCCCCCCC=CCCCCCCc1cccc(C(=O)NC(C)=O)c1.
What is the InChIKey of N-acetyl-3-octadec-7-enylbenzamide?
The InChIKey is OREPMVVQTCZUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22-26(23-25)27(30)28-24(2)29/h12-13,19,21-23H,3-11,14-18,20H2,1-2H3,(H,28,29,30).
What are the key properties of N-acetyl-3-octadec-7-enylbenzamide?
N-acetyl-3-octadec-7-enylbenzamide has a molecular weight of 413.65 g/mol, XLogP of 7.54, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-octadec-7-enylbenzamide is sourced from PubChem (CID 142668862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).