2-(16-methylheptadecanoyloxycarbonyl)benzoic acid

C26H40O5 — CID 159416613

IUPAC2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C26H40O5/c1-21(2)17-13-11-9-7-5-3-4-6-8-10-12-14-20-24(27)31-26(30)23-19-16-15-18-22(23)25(28)29/h15-16,18-19,21H,3-14,17,20H2,1-2H3,(H,28,29)
InChIKeyLPFWPSFKUIHPPT-UHFFFAOYSA-N
MW432.60 g/mol
LogP7.19
Rot. Bonds17

About 2-(16-methylheptadecanoyloxycarbonyl)benzoic acid

2-(16-methylheptadecanoyloxycarbonyl)benzoic acid (PubChem CID 159416613) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-(16-methylheptadecanoyloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
PubChem CID159416613
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name2-(16-methylheptadecanoyloxycarbonyl)benzoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C26H40O5/c1-21(2)17-13-11-9-7-5-3-4-6-8-10-12-14-20-24(27)31-26(30)23-19-16-15-18-22(23)25(28)29/h15-16,18-19,21H,3-14,17,20H2,1-2H3,(H,28,29)
InChIKeyLPFWPSFKUIHPPT-UHFFFAOYSA-N
XLogP7.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(7-methyloctanoyloxycarbonyl)benzoic acid
CID 86249268
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
bis(6-methylheptanoic acid);phthalic acid
CID 175128807
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride
CID 175163689
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-(8-methylnonoxy)benzoic acid
CID 22075682
2-(6-methylheptyl)benzoic acid
CID 23133407

Frequently Asked Questions

What is the IUPAC name of 2-(16-methylheptadecanoyloxycarbonyl)benzoic acid?
The IUPAC name of 2-(16-methylheptadecanoyloxycarbonyl)benzoic acid (CID 159416613) is 2-(16-methylheptadecanoyloxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(16-methylheptadecanoyloxycarbonyl)benzoic acid?
The canonical SMILES for 2-(16-methylheptadecanoyloxycarbonyl)benzoic acid is CC(C)CCCCCCCCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(16-methylheptadecanoyloxycarbonyl)benzoic acid?
The InChIKey is LPFWPSFKUIHPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O5/c1-21(2)17-13-11-9-7-5-3-4-6-8-10-12-14-20-24(27)31-26(30)23-19-16-15-18-22(23)25(28)29/h15-16,18-19,21H,3-14,17,20H2,1-2H3,(H,28,29).
What are the key properties of 2-(16-methylheptadecanoyloxycarbonyl)benzoic acid?
2-(16-methylheptadecanoyloxycarbonyl)benzoic acid has a molecular weight of 432.60 g/mol, XLogP of 7.19, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-methylheptadecanoyloxycarbonyl)benzoic acid is sourced from PubChem (CID 159416613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).