2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid

C28H46O4 — CID 153324580

IUPAC2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCCCC(C)(CCCCCCCC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C28H46O4/c1-4-6-8-10-12-13-15-19-23-28(3,22-18-14-11-9-7-5-2)32-27(31)25-21-17-16-20-24(25)26(29)30/h16-17,20-21H,4-15,18-19,22-23H2,1-3H3,(H,29,30)
InChIKeyBYDMRZLHINYJCX-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.58
Rot. Bonds19

About 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid

2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid (PubChem CID 153324580) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
PubChem CID153324580
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
SMILESCCCCCCCCCCC(C)(CCCCCCCC)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C28H46O4/c1-4-6-8-10-12-13-15-19-23-28(3,22-18-14-11-9-7-5-2)32-27(31)25-21-17-16-20-24(25)26(29)30/h16-17,20-21H,4-15,18-19,22-23H2,1-3H3,(H,29,30)
InChIKeyBYDMRZLHINYJCX-UHFFFAOYSA-N
XLogP8.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic 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-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
CID 54297089
decane;phthalic acid
CID 158763790
bis(5-butyldecan-5-yl) benzene-1,2-dicarboxylate
CID 70543205
2-(3,4,4-triethyloctan-3-yloxycarbonyl)benzoic acid
CID 141029349
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
2-(dodecylamino)oxycarbonylbenzoic acid
CID 139651025
2-[2-(2-butylphenyl)propan-2-yloxycarbonyl]benzoic acid
CID 154356582
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(3,7-dimethyloctan-3-yloxy)benzoic acid
CID 175824429
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838

Frequently Asked Questions

What is the IUPAC name of 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid?
The IUPAC name of 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid (CID 153324580) is 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid is CCCCCCCCCCC(C)(CCCCCCCC)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid?
The InChIKey is BYDMRZLHINYJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-6-8-10-12-13-15-19-23-28(3,22-18-14-11-9-7-5-2)32-27(31)25-21-17-16-20-24(25)26(29)30/h16-17,20-21H,4-15,18-19,22-23H2,1-3H3,(H,29,30).
What are the key properties of 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid?
2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid has a molecular weight of 446.67 g/mol, XLogP of 8.58, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 153324580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).