(E)-1-(4-ethylcyclohexyl)pent-2-en-1-one

C13H22O — CID 103454295

IUPAC(E)-1-(4-ethylcyclohexyl)pent-2-en-1-one
SMILESCC/C=C/C(=O)C1CCC(CC)CC1
InChIInChI=1S/C13H22O/c1-3-5-6-13(14)12-9-7-11(4-2)8-10-12/h5-6,11-12H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyGEAIEPHWHQRBEH-AATRIKPKSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds4

About (E)-1-(4-ethylcyclohexyl)pent-2-en-1-one

(E)-1-(4-ethylcyclohexyl)pent-2-en-1-one (PubChem CID 103454295) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (E)-1-(4-ethylcyclohexyl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethylcyclohexyl)pent-2-en-1-one
PubChem CID103454295
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(E)-1-(4-ethylcyclohexyl)pent-2-en-1-one
SMILESCC/C=C/C(=O)C1CCC(CC)CC1
InChIInChI=1S/C13H22O/c1-3-5-6-13(14)12-9-7-11(4-2)8-10-12/h5-6,11-12H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyGEAIEPHWHQRBEH-AATRIKPKSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.74
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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Related Compounds

(E)-1-cyclohexylpent-2-en-1-one
CID 88674755
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
2-ethyl-1-(4-ethylcyclohexyl)but-2-en-1-one
CID 103447479
acetic acid;ethylcyclopropane
CID 175213909
2-bromo-1-(4-ethylcyclohexyl)ethanone
CID 130606092
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
1-(4-ethylcyclohexyl)hex-5-en-1-one
CID 65393301
4-ethylcyclohexane-1-carbothioamide
CID 64749084
2-(4-ethylcyclohexyl)prop-1-ene-1,3-diol
CID 139627974
2-amino-1-(4-ethylcyclohexyl)-2-methylpropan-1-one
CID 116560204
1-(4-ethylcyclohexyl)-3-methylbutan-1-one
CID 64773765

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethylcyclohexyl)pent-2-en-1-one?
The IUPAC name of (E)-1-(4-ethylcyclohexyl)pent-2-en-1-one (CID 103454295) is (E)-1-(4-ethylcyclohexyl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethylcyclohexyl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethylcyclohexyl)pent-2-en-1-one is CC/C=C/C(=O)C1CCC(CC)CC1.
What is the InChIKey of (E)-1-(4-ethylcyclohexyl)pent-2-en-1-one?
The InChIKey is GEAIEPHWHQRBEH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22O/c1-3-5-6-13(14)12-9-7-11(4-2)8-10-12/h5-6,11-12H,3-4,7-10H2,1-2H3/b6-5+.
What are the key properties of (E)-1-(4-ethylcyclohexyl)pent-2-en-1-one?
(E)-1-(4-ethylcyclohexyl)pent-2-en-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethylcyclohexyl)pent-2-en-1-one is sourced from PubChem (CID 103454295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).