2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one

C13H18O2 — CID 163562388

IUPAC2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCC(C(=O)C(=C)C)C1
InChIInChI=1S/C13H18O2/c1-8(2)12(14)10-5-6-11(7-10)13(15)9(3)4/h10-11H,1,3,5-7H2,2,4H3
InChIKeyFSIAEQVJQWHKHF-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.69
Rot. Bonds4

About 2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one

2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one (PubChem CID 163562388) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one
PubChem CID163562388
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCC(C(=O)C(=C)C)C1
InChIInChI=1S/C13H18O2/c1-8(2)12(14)10-5-6-11(7-10)13(15)9(3)4/h10-11H,1,3,5-7H2,2,4H3
InChIKeyFSIAEQVJQWHKHF-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylcyclopentyl)-2-methylprop-2-en-1-one
CID 79190153
1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one
CID 58325609
2-methyl-1-[(3R)-pyrrolidin-3-yl]prop-2-en-1-one
CID 165464726
1-(6-bicyclo[3.1.0]hexanyl)-2-methylprop-2-en-1-one
CID 115781074
tert-butyl 3-(2-methylprop-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938907
2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)prop-2-en-1-one
CID 103446328
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
1-(1,3-dioxolan-2-yl)-2-methylprop-2-en-1-one
CID 139881241
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
adamantane;bis(2-methylprop-2-enoic acid)
CID 146540937
1-cyclopropylbutane-1,2,3-trione
CID 57279624
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylprop-2-en-1-one
CID 171938910

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one (CID 163562388) is 2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one is C=C(C)C(=O)C1CCC(C(=O)C(=C)C)C1.
What is the InChIKey of 2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one?
The InChIKey is FSIAEQVJQWHKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8(2)12(14)10-5-6-11(7-10)13(15)9(3)4/h10-11H,1,3,5-7H2,2,4H3.
What are the key properties of 2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one?
2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylprop-2-enoyl)cyclopentyl]prop-2-en-1-one is sourced from PubChem (CID 163562388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).