1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid

C14H26O3 — CID 79429049

IUPAC1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCCC(O)CC1(C(=O)O)CCC(C(C)C)CC1
InChIInChI=1S/C14H26O3/c1-4-12(15)9-14(13(16)17)7-5-11(6-8-14)10(2)3/h10-12,15H,4-9H2,1-3H3,(H,16,17)
InChIKeyNJGJQNQHNZTWRE-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.06
Rot. Bonds5

About 1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid

1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 79429049) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID79429049
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCCC(O)CC1(C(=O)O)CCC(C(C)C)CC1
InChIInChI=1S/C14H26O3/c1-4-12(15)9-14(13(16)17)7-5-11(6-8-14)10(2)3/h10-12,15H,4-9H2,1-3H3,(H,16,17)
InChIKeyNJGJQNQHNZTWRE-UHFFFAOYSA-N
XLogP3.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-pentyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425689
1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65423946
1-(2-ethylbutyl)-4-methylcyclohexane-1-carboxylic acid
CID 82935062
4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid
CID 116627842
4-methyl-1-(2-methylpropyl)cyclohexane-1-carboxylic acid
CID 65394081
1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 104813004
1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425430
1-pent-4-enyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429426
1-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79428850
2-(2-hydroxybutyl)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 79429452
1-(2-hydroxypropyl)-3-methylcyclopentane-1-carboxylic acid
CID 79429056
1-(3-cyclopentyl-2-hydroxypropyl)-3-ethylcyclohexane-1-carboxylic acid
CID 103161258

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 79429049) is 1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid is CCC(O)CC1(C(=O)O)CCC(C(C)C)CC1.
What is the InChIKey of 1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is NJGJQNQHNZTWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-12(15)9-14(13(16)17)7-5-11(6-8-14)10(2)3/h10-12,15H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 242.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79429049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).