2-nonadec-9-enoxycarbonylbenzoic acid

C27H42O4 — CID 66690884

IUPAC2-nonadec-9-enoxycarbonylbenzoic acid
SMILESCCCCCCCCCC=CCCCCCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C27H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-27(30)25-22-19-18-21-24(25)26(28)29/h10-11,18-19,21-22H,2-9,12-17,20,23H2,1H3,(H,28,29)
InChIKeyBBRAPUWDSKMINB-UHFFFAOYSA-N
MW430.63 g/mol
LogP7.97
Rot. Bonds19

About 2-nonadec-9-enoxycarbonylbenzoic acid

2-nonadec-9-enoxycarbonylbenzoic acid (PubChem CID 66690884) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-nonadec-9-enoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-nonadec-9-enoxycarbonylbenzoic acid
PubChem CID66690884
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name2-nonadec-9-enoxycarbonylbenzoic acid
SMILESCCCCCCCCCC=CCCCCCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C27H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-27(30)25-22-19-18-21-24(25)26(28)29/h10-11,18-19,21-22H,2-9,12-17,20,23H2,1H3,(H,28,29)
InChIKeyBBRAPUWDSKMINB-UHFFFAOYSA-N
XLogP7.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-nonadec-9-enoxycarbonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid
CID 6365839
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of 2-nonadec-9-enoxycarbonylbenzoic acid?
The IUPAC name of 2-nonadec-9-enoxycarbonylbenzoic acid (CID 66690884) is 2-nonadec-9-enoxycarbonylbenzoic acid.
What is the SMILES notation for 2-nonadec-9-enoxycarbonylbenzoic acid?
The canonical SMILES for 2-nonadec-9-enoxycarbonylbenzoic acid is CCCCCCCCCC=CCCCCCCCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-nonadec-9-enoxycarbonylbenzoic acid?
The InChIKey is BBRAPUWDSKMINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-31-27(30)25-22-19-18-21-24(25)26(28)29/h10-11,18-19,21-22H,2-9,12-17,20,23H2,1H3,(H,28,29).
What are the key properties of 2-nonadec-9-enoxycarbonylbenzoic acid?
2-nonadec-9-enoxycarbonylbenzoic acid has a molecular weight of 430.63 g/mol, XLogP of 7.97, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonadec-9-enoxycarbonylbenzoic acid is sourced from PubChem (CID 66690884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).