4-hydroxy-2-methyl-3-pentanoylbenzoic acid

C13H16O4 — CID 70601986

IUPAC4-hydroxy-2-methyl-3-pentanoylbenzoic acid
SMILESCCCCC(=O)c1c(O)ccc(C(=O)O)c1C
InChIInChI=1S/C13H16O4/c1-3-4-5-10(14)12-8(2)9(13(16)17)6-7-11(12)15/h6-7,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyYZBPNXKJVMTCLO-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.77
Rot. Bonds5

About 4-hydroxy-2-methyl-3-pentanoylbenzoic acid

4-hydroxy-2-methyl-3-pentanoylbenzoic acid (PubChem CID 70601986) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-3-pentanoylbenzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-methyl-3-pentanoylbenzoic acid
PubChem CID70601986
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-hydroxy-2-methyl-3-pentanoylbenzoic acid
SMILESCCCCC(=O)c1c(O)ccc(C(=O)O)c1C
InChIInChI=1S/C13H16O4/c1-3-4-5-10(14)12-8(2)9(13(16)17)6-7-11(12)15/h6-7,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyYZBPNXKJVMTCLO-UHFFFAOYSA-N
XLogP2.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dihydroxy-3-methylphenyl)pentan-1-one
CID 131700078
3,4-dihydroxy-2-methylbenzoic acid
CID 10442073
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
4-decanoyl-2-hydroxybenzoic acid
CID 139775580
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 150528569
1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one
CID 91727329
2,3-dimethylterephthalic acid
CID 158313107
2-butyl-3-(2-butyl-3-carboxy-6-hydroxyphenyl)sulfanyl-4-hydroxybenzoic acid
CID 70358803
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
CID 174776261

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-3-pentanoylbenzoic acid?
The IUPAC name of 4-hydroxy-2-methyl-3-pentanoylbenzoic acid (CID 70601986) is 4-hydroxy-2-methyl-3-pentanoylbenzoic acid.
What is the SMILES notation for 4-hydroxy-2-methyl-3-pentanoylbenzoic acid?
The canonical SMILES for 4-hydroxy-2-methyl-3-pentanoylbenzoic acid is CCCCC(=O)c1c(O)ccc(C(=O)O)c1C.
What is the InChIKey of 4-hydroxy-2-methyl-3-pentanoylbenzoic acid?
The InChIKey is YZBPNXKJVMTCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-4-5-10(14)12-8(2)9(13(16)17)6-7-11(12)15/h6-7,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-hydroxy-2-methyl-3-pentanoylbenzoic acid?
4-hydroxy-2-methyl-3-pentanoylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-3-pentanoylbenzoic acid is sourced from PubChem (CID 70601986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).