1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid

C10H16O3 — CID 126546211

IUPAC1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(CCO)(C(=O)O)CC1
InChIInChI=1S/C10H16O3/c1-8-2-4-10(5-3-8,6-7-11)9(12)13/h2,11H,3-7H2,1H3,(H,12,13)
InChIKeyKJDOCAUYLJCDSB-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.57
Rot. Bonds3

About 1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid

1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 126546211) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID126546211
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(CCO)(C(=O)O)CC1
InChIInChI=1S/C10H16O3/c1-8-2-4-10(5-3-8,6-7-11)9(12)13/h2,11H,3-7H2,1H3,(H,12,13)
InChIKeyKJDOCAUYLJCDSB-UHFFFAOYSA-N
XLogP1.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid (CID 126546211) is 1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid is CC1=CCC(CCO)(C(=O)O)CC1.
What is the InChIKey of 1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is KJDOCAUYLJCDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8-2-4-10(5-3-8,6-7-11)9(12)13/h2,11H,3-7H2,1H3,(H,12,13).
What are the key properties of 1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid?
1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 184.23 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 126546211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).