2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one

C15H22O2 — CID 91415456

IUPAC2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC1CC=C(C(=O)CC(C)C)C1=O
InChIInChI=1S/C15H22O2/c1-10(2)5-6-12-7-8-13(15(12)17)14(16)9-11(3)4/h5,8,11-12H,6-7,9H2,1-4H3
InChIKeyODWGUNLTYDWWOT-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.47
Rot. Bonds5

About 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one

2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one (PubChem CID 91415456) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
PubChem CID91415456
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC1CC=C(C(=O)CC(C)C)C1=O
InChIInChI=1S/C15H22O2/c1-10(2)5-6-12-7-8-13(15(12)17)14(16)9-11(3)4/h5,8,11-12H,6-7,9H2,1-4H3
InChIKeyODWGUNLTYDWWOT-UHFFFAOYSA-N
XLogP3.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 126495370
4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal
CID 137473684
(4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 101306745
5-hydroxy-4-(3-methylbutanoyl)-2,6,6-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 51397980
(2S,6R)-5,6-dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 162928425
(4R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 11451307
(4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 46240012
(4S,5R)-3,4-dihydroxy-4-(5-hydroxy-4-methylpent-3-enyl)-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 66809583
trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one
CID 122382640
2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 67152484
5,6-dihydroxy-2,6-bis(3-methylbut-2-enyl)-4-(4-methylpentanoyl)cyclohex-4-ene-1,3-dione
CID 131750969
4-(3-methylbut-2-enyl)thiolan-3-one
CID 83196380

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The IUPAC name of 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one (CID 91415456) is 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one is CC(C)=CCC1CC=C(C(=O)CC(C)C)C1=O.
What is the InChIKey of 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The InChIKey is ODWGUNLTYDWWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)5-6-12-7-8-13(15(12)17)14(16)9-11(3)4/h5,8,11-12H,6-7,9H2,1-4H3.
What are the key properties of 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one is sourced from PubChem (CID 91415456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).