(E)-1-(cyclohexen-1-yl)hex-2-en-1-one

C12H18O — CID 134964735

IUPAC(E)-1-(cyclohexen-1-yl)hex-2-en-1-one
SMILESCCC/C=C/C(=O)C1=CCCCC1
InChIInChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h5,8,10H,2-4,6-7,9H2,1H3/b10-5+
InChIKeyQEQZEQZEQBDGOB-BJMVGYQFSA-N
MW178.27 g/mol
LogP3.41
Rot. Bonds4

About (E)-1-(cyclohexen-1-yl)hex-2-en-1-one

(E)-1-(cyclohexen-1-yl)hex-2-en-1-one (PubChem CID 134964735) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (E)-1-(cyclohexen-1-yl)hex-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(cyclohexen-1-yl)hex-2-en-1-one
PubChem CID134964735
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(E)-1-(cyclohexen-1-yl)hex-2-en-1-one
SMILESCCC/C=C/C(=O)C1=CCCCC1
InChIInChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h5,8,10H,2-4,6-7,9H2,1H3/b10-5+
InChIKeyQEQZEQZEQBDGOB-BJMVGYQFSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-1-(cyclohexen-1-yl)hex-2-en-1-one?
The IUPAC name of (E)-1-(cyclohexen-1-yl)hex-2-en-1-one (CID 134964735) is (E)-1-(cyclohexen-1-yl)hex-2-en-1-one.
What is the SMILES notation for (E)-1-(cyclohexen-1-yl)hex-2-en-1-one?
The canonical SMILES for (E)-1-(cyclohexen-1-yl)hex-2-en-1-one is CCC/C=C/C(=O)C1=CCCCC1.
What is the InChIKey of (E)-1-(cyclohexen-1-yl)hex-2-en-1-one?
The InChIKey is QEQZEQZEQBDGOB-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h5,8,10H,2-4,6-7,9H2,1H3/b10-5+.
What are the key properties of (E)-1-(cyclohexen-1-yl)hex-2-en-1-one?
(E)-1-(cyclohexen-1-yl)hex-2-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(cyclohexen-1-yl)hex-2-en-1-one is sourced from PubChem (CID 134964735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).