4-(1-hydroxycyclohexyl)but-3-en-2-one

C10H16O2 — CID 3837508

IUPAC4-(1-hydroxycyclohexyl)but-3-en-2-one
SMILESCC(=O)C=CC1(O)CCCCC1
InChIInChI=1S/C10H16O2/c1-9(11)5-8-10(12)6-3-2-4-7-10/h5,8,12H,2-4,6-7H2,1H3
InChIKeyBHDSHHRJRQMABX-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds2

About 4-(1-hydroxycyclohexyl)but-3-en-2-one

4-(1-hydroxycyclohexyl)but-3-en-2-one (PubChem CID 3837508) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-(1-hydroxycyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(1-hydroxycyclohexyl)but-3-en-2-one
PubChem CID3837508
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-(1-hydroxycyclohexyl)but-3-en-2-one
SMILESCC(=O)C=CC1(O)CCCCC1
InChIInChI=1S/C10H16O2/c1-9(11)5-8-10(12)6-3-2-4-7-10/h5,8,12H,2-4,6-7H2,1H3
InChIKeyBHDSHHRJRQMABX-UHFFFAOYSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxycyclohexyl)but-3-en-2-one?
The IUPAC name of 4-(1-hydroxycyclohexyl)but-3-en-2-one (CID 3837508) is 4-(1-hydroxycyclohexyl)but-3-en-2-one.
What is the SMILES notation for 4-(1-hydroxycyclohexyl)but-3-en-2-one?
The canonical SMILES for 4-(1-hydroxycyclohexyl)but-3-en-2-one is CC(=O)C=CC1(O)CCCCC1.
What is the InChIKey of 4-(1-hydroxycyclohexyl)but-3-en-2-one?
The InChIKey is BHDSHHRJRQMABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(11)5-8-10(12)6-3-2-4-7-10/h5,8,12H,2-4,6-7H2,1H3.
What are the key properties of 4-(1-hydroxycyclohexyl)but-3-en-2-one?
4-(1-hydroxycyclohexyl)but-3-en-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxycyclohexyl)but-3-en-2-one is sourced from PubChem (CID 3837508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).