(E)-1-(1-hydroxycyclohexyl)but-2-en-1-one

C10H16O2 — CID 12596917

IUPAC(E)-1-(1-hydroxycyclohexyl)but-2-en-1-one
SMILESC/C=C/C(=O)C1(O)CCCCC1
InChIInChI=1S/C10H16O2/c1-2-6-9(11)10(12)7-4-3-5-8-10/h2,6,12H,3-5,7-8H2,1H3/b6-2+
InChIKeyDWXLSADEOVIYHM-QHHAFSJGSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds2

About (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one

(E)-1-(1-hydroxycyclohexyl)but-2-en-1-one (PubChem CID 12596917) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-hydroxycyclohexyl)but-2-en-1-one
PubChem CID12596917
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(E)-1-(1-hydroxycyclohexyl)but-2-en-1-one
SMILESC/C=C/C(=O)C1(O)CCCCC1
InChIInChI=1S/C10H16O2/c1-2-6-9(11)10(12)7-4-3-5-8-10/h2,6,12H,3-5,7-8H2,1H3/b6-2+
InChIKeyDWXLSADEOVIYHM-QHHAFSJGSA-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'}

Analyze (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one?
The IUPAC name of (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one (CID 12596917) is (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one?
The canonical SMILES for (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one is C/C=C/C(=O)C1(O)CCCCC1.
What is the InChIKey of (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one?
The InChIKey is DWXLSADEOVIYHM-QHHAFSJGSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-6-9(11)10(12)7-4-3-5-8-10/h2,6,12H,3-5,7-8H2,1H3/b6-2+.
What are the key properties of (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one?
(E)-1-(1-hydroxycyclohexyl)but-2-en-1-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 (E)-1-(1-hydroxycyclohexyl)but-2-en-1-one is sourced from PubChem (CID 12596917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).