4-(2-methylpentoxycarbonyl)benzoic acid

C14H18O4 — CID 174193662

IUPAC4-(2-methylpentoxycarbonyl)benzoic acid
SMILESCCCC(C)COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O4/c1-3-4-10(2)9-18-14(17)12-7-5-11(6-8-12)13(15)16/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyQLINXTSGGFOURM-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.98
Rot. Bonds6

About 4-(2-methylpentoxycarbonyl)benzoic acid

4-(2-methylpentoxycarbonyl)benzoic acid (PubChem CID 174193662) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(2-methylpentoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(2-methylpentoxycarbonyl)benzoic acid
PubChem CID174193662
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(2-methylpentoxycarbonyl)benzoic acid
SMILESCCCC(C)COC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O4/c1-3-4-10(2)9-18-14(17)12-7-5-11(6-8-12)13(15)16/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyQLINXTSGGFOURM-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

Analyze 4-(2-methylpentoxycarbonyl)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-methylpentyl 4-butylbenzoate
CID 91723771
2-methylpentyl 6-aminopyridine-3-carboxylate
CID 103284118
2-methylpentyl 3-amino-4-methylbenzoate
CID 62265210
2-methylpentyl 6-bromopyridine-3-carboxylate
CID 103285936
2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate
CID 19742461
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
4-methylheptyl benzoate
CID 163114376
2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
2-methylbutyl 4-dimethylsilylbenzoate
CID 123524005
4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid
CID 141458660
2,6-dimethylheptyl 4-hydroxybenzoate
CID 15176802

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpentoxycarbonyl)benzoic acid?
The IUPAC name of 4-(2-methylpentoxycarbonyl)benzoic acid (CID 174193662) is 4-(2-methylpentoxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(2-methylpentoxycarbonyl)benzoic acid?
The canonical SMILES for 4-(2-methylpentoxycarbonyl)benzoic acid is CCCC(C)COC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-methylpentoxycarbonyl)benzoic acid?
The InChIKey is QLINXTSGGFOURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-4-10(2)9-18-14(17)12-7-5-11(6-8-12)13(15)16/h5-8,10H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-methylpentoxycarbonyl)benzoic acid?
4-(2-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 4-(2-methylpentoxycarbonyl)benzoic acid is sourced from PubChem (CID 174193662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).