4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid

C21H30O3 — CID 70444324

IUPAC4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)C1(c2ccccc2CCC)CCC(C(=O)O)CC1
InChIInChI=1S/C21H30O3/c1-3-5-11-19(22)21(14-12-17(13-15-21)20(23)24)18-10-7-6-9-16(18)8-4-2/h6-7,9-10,17H,3-5,8,11-15H2,1-2H3,(H,23,24)
InChIKeyJXSGWNPWXMYFPH-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.91
Rot. Bonds8

About 4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid

4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 70444324) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid
PubChem CID70444324
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid
SMILESCCCCC(=O)C1(c2ccccc2CCC)CCC(C(=O)O)CC1
InChIInChI=1S/C21H30O3/c1-3-5-11-19(22)21(14-12-17(13-15-21)20(23)24)18-10-7-6-9-16(18)8-4-2/h6-7,9-10,17H,3-5,8,11-15H2,1-2H3,(H,23,24)
InChIKeyJXSGWNPWXMYFPH-UHFFFAOYSA-N
XLogP4.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-ethyl-1-(2-propylphenyl)cyclohexyl]-2-propylbenzene
CID 22420606
4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
CID 23181686
4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 70502512
4-carbamoyl-4-phenylcyclohexane-1-carboxylic acid
CID 115046067
4-butyl-1-(4-propylphenyl)cyclohexane-1-carboxylic acid
CID 56979424
4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 137367516
4-[4-butyl-4-(4-propylphenyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 18659085
2-(2-propylphenyl)acetic acid
CID 46897017
hexan-2-one;1-methyl-2-propylbenzene
CID 144659527
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
3,4-bis(2-fluorophenyl)-4-pentylcyclohexane-1-carboxylic acid
CID 70260223
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765

Frequently Asked Questions

What is the IUPAC name of 4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid (CID 70444324) is 4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid is CCCCC(=O)C1(c2ccccc2CCC)CCC(C(=O)O)CC1.
What is the InChIKey of 4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is JXSGWNPWXMYFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-3-5-11-19(22)21(14-12-17(13-15-21)20(23)24)18-10-7-6-9-16(18)8-4-2/h6-7,9-10,17H,3-5,8,11-15H2,1-2H3,(H,23,24).
What are the key properties of 4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid?
4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 330.47 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentanoyl-4-(2-propylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70444324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).