4-cyclohexyl-3-(2-methylpropyl)phthalic acid

C18H24O4 — CID 69475317

IUPAC4-cyclohexyl-3-(2-methylpropyl)phthalic acid
SMILESCC(C)Cc1c(C2CCCCC2)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C18H24O4/c1-11(2)10-15-13(12-6-4-3-5-7-12)8-9-14(17(19)20)16(15)18(21)22/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHDJWATWJTXDJGF-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.33
Rot. Bonds5

About 4-cyclohexyl-3-(2-methylpropyl)phthalic acid

4-cyclohexyl-3-(2-methylpropyl)phthalic acid (PubChem CID 69475317) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-cyclohexyl-3-(2-methylpropyl)phthalic acid.

Molecular Properties

Compound Name4-cyclohexyl-3-(2-methylpropyl)phthalic acid
PubChem CID69475317
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name4-cyclohexyl-3-(2-methylpropyl)phthalic acid
SMILESCC(C)Cc1c(C2CCCCC2)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C18H24O4/c1-11(2)10-15-13(12-6-4-3-5-7-12)8-9-14(17(19)20)16(15)18(21)22/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHDJWATWJTXDJGF-UHFFFAOYSA-N
XLogP4.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopentylphthalic acid;phthalic acid
CID 70581040
2-cyclopropyl-4-methyl-3-(2-methylpropyl)benzoic acid
CID 165178848
4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid
CID 154102883
4-cyclobutyl-2-ethyl-3-methylbenzoic acid
CID 142717981
5-butan-2-yl-3-cyclohexyl-2-hydroxybenzoic acid
CID 151162451
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-cyclohexyl-2,6-dihydroxybenzoic acid
CID 125490801
2-cyclopentylterephthalic acid
CID 174865784
2-cyclobutyl-5-(2-methylpropyl)-1H-pyrrole-3-carboxylic acid
CID 165441512
[2-benzoyloxy-4-cyclopentyl-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 87394221
2-chloro-6-cyclopentylbenzoic acid
CID 90041585

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(2-methylpropyl)phthalic acid?
The IUPAC name of 4-cyclohexyl-3-(2-methylpropyl)phthalic acid (CID 69475317) is 4-cyclohexyl-3-(2-methylpropyl)phthalic acid.
What is the SMILES notation for 4-cyclohexyl-3-(2-methylpropyl)phthalic acid?
The canonical SMILES for 4-cyclohexyl-3-(2-methylpropyl)phthalic acid is CC(C)Cc1c(C2CCCCC2)ccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-cyclohexyl-3-(2-methylpropyl)phthalic acid?
The InChIKey is HDJWATWJTXDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-11(2)10-15-13(12-6-4-3-5-7-12)8-9-14(17(19)20)16(15)18(21)22/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-cyclohexyl-3-(2-methylpropyl)phthalic acid?
4-cyclohexyl-3-(2-methylpropyl)phthalic acid has a molecular weight of 304.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(2-methylpropyl)phthalic acid is sourced from PubChem (CID 69475317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).