1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid

C11H18O3 — CID 145237835

IUPAC1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid
SMILESCC(C)C1=CCC(CO)(C(=O)O)CC1
InChIInChI=1S/C11H18O3/c1-8(2)9-3-5-11(7-12,6-4-9)10(13)14/h3,8,12H,4-7H2,1-2H3,(H,13,14)
InChIKeyLCQSYSCXHYIJEH-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.82
Rot. Bonds3

About 1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid

1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid (PubChem CID 145237835) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid
PubChem CID145237835
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid
SMILESCC(C)C1=CCC(CO)(C(=O)O)CC1
InChIInChI=1S/C11H18O3/c1-8(2)9-3-5-11(7-12,6-4-9)10(13)14/h3,8,12H,4-7H2,1-2H3,(H,13,14)
InChIKeyLCQSYSCXHYIJEH-UHFFFAOYSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108
1-Cyclohexene-1-acetic acid, alpha-methyl-4-(1-methylcyclopentyl)-
CID 206760
1-Cyclohexene-1-acetic acid, alpha,alpha-dimethyl-4-(2-methylpropyl)-, (+-)-
CID 3039525
(4R)-4-[(5R)-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexen-1-yl]pentanoic acid
CID 122181869
2-(1-Cyclohexen-1-yl)hexanoic acid
CID 241595
beta,4-Dimethylcyclohex-3-ene-1-propionic acid
CID 6454955
2-(2-Cyclohexen-1-yl)-2-methylmalonic acid
CID 54035433
1-Methyl-4-(propan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 68111029
Fusarisolin C
CID 146682893
Fusarisolin D
CID 146682894

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid (CID 145237835) is 1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid is CC(C)C1=CCC(CO)(C(=O)O)CC1.
What is the InChIKey of 1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is LCQSYSCXHYIJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)9-3-5-11(7-12,6-4-9)10(13)14/h3,8,12H,4-7H2,1-2H3,(H,13,14).
What are the key properties of 1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid?
1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-4-propan-2-ylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 145237835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).