3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one

C14H18O3 — CID 616449

IUPAC3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one
SMILESCC(C)=CCC1=CC(=O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C14H18O3/c1-8(2)5-6-10-7-11(15)12(14(10)17)13(16)9(3)4/h5,7,9,17H,6H2,1-4H3
InChIKeyDNWIVIXHBZGBHZ-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.89
Rot. Bonds4

About 3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one

3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one (PubChem CID 616449) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one
PubChem CID616449
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one
SMILESCC(C)=CCC1=CC(=O)C(C(=O)C(C)C)=C1O
InChIInChI=1S/C14H18O3/c1-8(2)5-6-10-7-11(15)12(14(10)17)13(16)9(3)4/h5,7,9,17H,6H2,1-4H3
InChIKeyDNWIVIXHBZGBHZ-UHFFFAOYSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one (CID 616449) is 3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one is CC(C)=CCC1=CC(=O)C(C(=O)C(C)C)=C1O.
What is the InChIKey of 3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one?
The InChIKey is DNWIVIXHBZGBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8(2)5-6-10-7-11(15)12(14(10)17)13(16)9(3)4/h5,7,9,17H,6H2,1-4H3.
What are the key properties of 3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one?
3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 616449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).