1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone

C9H14O2 — CID 12893808

IUPAC1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1(CO)CC=CCC1
InChIInChI=1S/C9H14O2/c1-8(11)9(7-10)5-3-2-4-6-9/h2-3,10H,4-7H2,1H3
InChIKeyIFPPEYLGGIHIMP-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.29
Rot. Bonds2

About 1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone

1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 12893808) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone
PubChem CID12893808
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1(CO)CC=CCC1
InChIInChI=1S/C9H14O2/c1-8(11)9(7-10)5-3-2-4-6-9/h2-3,10H,4-7H2,1H3
InChIKeyIFPPEYLGGIHIMP-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.29
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-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone (CID 12893808) is 1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone is CC(=O)C1(CO)CC=CCC1.
What is the InChIKey of 1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is IFPPEYLGGIHIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(11)9(7-10)5-3-2-4-6-9/h2-3,10H,4-7H2,1H3.
What are the key properties of 1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone?
1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 154.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(hydroxymethyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 12893808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).