3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one

C14H20O2 — CID 20609716

IUPAC3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one
SMILESC=C(C)CO/C=C/CCC1=C(C)CCC1=O
InChIInChI=1S/C14H20O2/c1-11(2)10-16-9-5-4-6-13-12(3)7-8-14(13)15/h5,9H,1,4,6-8,10H2,2-3H3/b9-5+
InChIKeyMVDDKYCPMNOZMU-WEVVVXLNSA-N
MW220.31 g/mol
LogP3.55
Rot. Bonds6

About 3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one

3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one (PubChem CID 20609716) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one
PubChem CID20609716
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one
SMILESC=C(C)CO/C=C/CCC1=C(C)CCC1=O
InChIInChI=1S/C14H20O2/c1-11(2)10-16-9-5-4-6-13-12(3)7-8-14(13)15/h5,9H,1,4,6-8,10H2,2-3H3/b9-5+
InChIKeyMVDDKYCPMNOZMU-WEVVVXLNSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enyl-3-methylcyclopent-2-en-1-one
CID 13024689
2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one
CID 13027966
2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one
CID 121286799
3-methyl-2-(4-methyl-3-oxopentyl)cyclopent-2-en-1-one
CID 11805603
2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one
CID 102244365
(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15871490
methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393871
4-(2-methylprop-2-enoxy)cyclohexan-1-one
CID 18980421
2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten
CID 158512493
methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393876
2-but-3-ynyl-3-methylcyclohex-2-en-1-one
CID 12853071
2-[(Z)-2,3-dideuteriopent-2-enyl]-3-methylcyclopent-2-en-1-one
CID 171391730

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one?
The IUPAC name of 3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one (CID 20609716) is 3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one is C=C(C)CO/C=C/CCC1=C(C)CCC1=O.
What is the InChIKey of 3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one?
The InChIKey is MVDDKYCPMNOZMU-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H20O2/c1-11(2)10-16-9-5-4-6-13-12(3)7-8-14(13)15/h5,9H,1,4,6-8,10H2,2-3H3/b9-5+.
What are the key properties of 3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one?
3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-4-(2-methylprop-2-enoxy)but-3-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 20609716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).