1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone

C13H22O2 — CID 135040475

IUPAC1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1(C(C)CCO)CC=C(C)CC1
InChIInChI=1S/C13H22O2/c1-10-4-7-13(8-5-10,12(3)15)11(2)6-9-14/h4,11,14H,5-9H2,1-3H3
InChIKeyBQZAOSGZEUUARQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds4

About 1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone

1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone (PubChem CID 135040475) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone
PubChem CID135040475
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1(C(C)CCO)CC=C(C)CC1
InChIInChI=1S/C13H22O2/c1-10-4-7-13(8-5-10,12(3)15)11(2)6-9-14/h4,11,14H,5-9H2,1-3H3
InChIKeyBQZAOSGZEUUARQ-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
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-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone (CID 135040475) is 1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone is CC(=O)C1(C(C)CCO)CC=C(C)CC1.
What is the InChIKey of 1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone?
The InChIKey is BQZAOSGZEUUARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-4-7-13(8-5-10,12(3)15)11(2)6-9-14/h4,11,14H,5-9H2,1-3H3.
What are the key properties of 1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone?
1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone has a molecular weight of 210.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hydroxybutan-2-yl)-4-methylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 135040475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).