2-(4-methylpentoxycarbonyl)benzoic acid

C14H18O4 — CID 22610620

IUPAC2-(4-methylpentoxycarbonyl)benzoic acid
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18O4/c1-10(2)6-5-9-18-14(17)12-8-4-3-7-11(12)13(15)16/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,15,16)
InChIKeyMDMTZTUAKMYYBP-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.98
Rot. Bonds6

About 2-(4-methylpentoxycarbonyl)benzoic acid

2-(4-methylpentoxycarbonyl)benzoic acid (PubChem CID 22610620) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(4-methylpentoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(4-methylpentoxycarbonyl)benzoic acid
PubChem CID22610620
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(4-methylpentoxycarbonyl)benzoic acid
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18O4/c1-10(2)6-5-9-18-14(17)12-8-4-3-7-11(12)13(15)16/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,15,16)
InChIKeyMDMTZTUAKMYYBP-UHFFFAOYSA-N
XLogP2.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-(10-hydroxyundecoxycarbonyl)benzoic acid
CID 132604517
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719910
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentoxycarbonyl)benzoic acid?
The IUPAC name of 2-(4-methylpentoxycarbonyl)benzoic acid (CID 22610620) is 2-(4-methylpentoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-(4-methylpentoxycarbonyl)benzoic acid?
The canonical SMILES for 2-(4-methylpentoxycarbonyl)benzoic acid is CC(C)CCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(4-methylpentoxycarbonyl)benzoic acid?
The InChIKey is MDMTZTUAKMYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(2)6-5-9-18-14(17)12-8-4-3-7-11(12)13(15)16/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-methylpentoxycarbonyl)benzoic acid?
2-(4-methylpentoxycarbonyl)benzoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentoxycarbonyl)benzoic acid is sourced from PubChem (CID 22610620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).