1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one

C12H20O — CID 58325604

IUPAC1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CCCCC1CC
InChIInChI=1S/C12H20O/c1-4-10-7-5-6-8-11(10)12(13)9(2)3/h10-11H,2,4-8H2,1,3H3
InChIKeyRGUXUYVFCUIGKI-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds3

About 1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one

1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one (PubChem CID 58325604) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one
PubChem CID58325604
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1CCCCC1CC
InChIInChI=1S/C12H20O/c1-4-10-7-5-6-8-11(10)12(13)9(2)3/h10-11H,2,4-8H2,1,3H3
InChIKeyRGUXUYVFCUIGKI-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
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

(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
carbonic acid;1,2-diethylcyclohexane
CID 70579518
3-cyclopentyl-1-(2-ethylcyclohexyl)propan-1-one
CID 114973791
1-(2-ethylcyclohexyl)propan-2-one
CID 79429645
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
2-amino-2-cyclopropyl-1-(2-ethylcyclohexyl)propan-1-one
CID 116558390
1-(2-ethylcyclohexyl)-2-hydroxypentan-1-one
CID 103454049
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
2-cyclohexylidene-1-(2-ethylcyclohexyl)ethanone
CID 103457998
7-amino-1-(2-ethylcyclohexyl)heptan-1-one
CID 116551389
2-ethyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 123725309
ethylcycloheptane;2-methylprop-2-enoic acid
CID 68583536

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one (CID 58325604) is 1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)C1CCCCC1CC.
What is the InChIKey of 1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one?
The InChIKey is RGUXUYVFCUIGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-4-10-7-5-6-8-11(10)12(13)9(2)3/h10-11H,2,4-8H2,1,3H3.
What are the key properties of 1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one?
1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 58325604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).