2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

C20H30O4 — CID 161220128

IUPAC2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=CC1C(C(=O)O)C1(C)C.CC=CCC1=C(C)C(O)CC1=O
InChIInChI=1S/C10H16O2.C10H14O2/c1-6(2)5-7-8(9(11)12)10(7,3)4;1-3-4-5-8-7(2)9(11)6-10(8)12/h5,7-8H,1-4H3,(H,11,12);3-4,9,11H,5-6H2,1-2H3
InChIKeyUXJVYGUYXCWUIS-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.91
Rot. Bonds4

About 2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 161220128) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID161220128
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=CC1C(C(=O)O)C1(C)C.CC=CCC1=C(C)C(O)CC1=O
InChIInChI=1S/C10H16O2.C10H14O2/c1-6(2)5-7-8(9(11)12)10(7,3)4;1-3-4-5-8-7(2)9(11)6-10(8)12/h5,7-8H,1-4H3,(H,11,12);3-4,9,11H,5-6H2,1-2H3
InChIKeyUXJVYGUYXCWUIS-UHFFFAOYSA-N
XLogP3.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (CID 161220128) is 2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is CC(C)=CC1C(C(=O)O)C1(C)C.CC=CCC1=C(C)C(O)CC1=O.
What is the InChIKey of 2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is UXJVYGUYXCWUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C10H14O2/c1-6(2)5-7-8(9(11)12)10(7,3)4;1-3-4-5-8-7(2)9(11)6-10(8)12/h5,7-8H,1-4H3,(H,11,12);3-4,9,11H,5-6H2,1-2H3.
What are the key properties of 2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enyl-4-hydroxy-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 161220128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).