(4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one

C15H22O3 — CID 126495370

IUPAC(4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCC(C)=CC[C@H]1CC(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C15H22O3/c1-9(2)5-6-11-8-13(17)14(15(11)18)12(16)7-10(3)4/h5,10-11,18H,6-8H2,1-4H3/t11-/m0/s1
InChIKeyQUHPSTLHGBXLHC-NSHDSACASA-N
MW250.34 g/mol
LogP3.36
Rot. Bonds5

About (4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one

(4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one (PubChem CID 126495370) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
PubChem CID126495370
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCC(C)=CC[C@H]1CC(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C15H22O3/c1-9(2)5-6-11-8-13(17)14(15(11)18)12(16)7-10(3)4/h5,10-11,18H,6-8H2,1-4H3/t11-/m0/s1
InChIKeyQUHPSTLHGBXLHC-NSHDSACASA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4R,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 101306745
4-methyl-2-[(4S)-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-3-oxocyclopenten-1-yl]oxypentanal
CID 137473684
2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 91415456
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)-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
(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
3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one
CID 15489188
trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one
CID 122382640
3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 67656614
CID 156665828
CID 156665828

Frequently Asked Questions

What is the IUPAC name of (4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The IUPAC name of (4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one (CID 126495370) is (4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The canonical SMILES for (4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one is CC(C)=CC[C@H]1CC(=O)C(C(=O)CC(C)C)=C1O.
What is the InChIKey of (4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The InChIKey is QUHPSTLHGBXLHC-NSHDSACASA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)5-6-11-8-13(17)14(15(11)18)12(16)7-10(3)4/h5,10-11,18H,6-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
(4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one is sourced from PubChem (CID 126495370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).