1-cyclohexyl-4-hydroxyhex-3-en-2-one

C12H20O2 — CID 140897680

IUPAC1-cyclohexyl-4-hydroxyhex-3-en-2-one
SMILESCCC(O)=CC(=O)CC1CCCCC1
InChIInChI=1S/C12H20O2/c1-2-11(13)9-12(14)8-10-6-4-3-5-7-10/h9-10,13H,2-8H2,1H3
InChIKeyJVWICOILRYWJAE-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.38
Rot. Bonds4

About 1-cyclohexyl-4-hydroxyhex-3-en-2-one

1-cyclohexyl-4-hydroxyhex-3-en-2-one (PubChem CID 140897680) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-cyclohexyl-4-hydroxyhex-3-en-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-hydroxyhex-3-en-2-one
PubChem CID140897680
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-cyclohexyl-4-hydroxyhex-3-en-2-one
SMILESCCC(O)=CC(=O)CC1CCCCC1
InChIInChI=1S/C12H20O2/c1-2-11(13)9-12(14)8-10-6-4-3-5-7-10/h9-10,13H,2-8H2,1H3
InChIKeyJVWICOILRYWJAE-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-hydroxyhex-3-en-2-one?
The IUPAC name of 1-cyclohexyl-4-hydroxyhex-3-en-2-one (CID 140897680) is 1-cyclohexyl-4-hydroxyhex-3-en-2-one.
What is the SMILES notation for 1-cyclohexyl-4-hydroxyhex-3-en-2-one?
The canonical SMILES for 1-cyclohexyl-4-hydroxyhex-3-en-2-one is CCC(O)=CC(=O)CC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-hydroxyhex-3-en-2-one?
The InChIKey is JVWICOILRYWJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-11(13)9-12(14)8-10-6-4-3-5-7-10/h9-10,13H,2-8H2,1H3.
What are the key properties of 1-cyclohexyl-4-hydroxyhex-3-en-2-one?
1-cyclohexyl-4-hydroxyhex-3-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-hydroxyhex-3-en-2-one is sourced from PubChem (CID 140897680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).