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

C20H32O3 — CID 20981531

IUPAC2-butyl-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.CCCCC1=C(C)CCC1=O
InChIInChI=1S/C10H16O2.C10H16O/c1-6(2)5-7-8(9(11)12)10(7,3)4;1-3-4-5-9-8(2)6-7-10(9)11/h5,7-8H,1-4H3,(H,11,12);3-7H2,1-2H3
InChIKeyPKPSIHCLKCWELU-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.17
Rot. Bonds5

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

2-butyl-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 20981531) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-butyl-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID20981531
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-butyl-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.CCCCC1=C(C)CCC1=O
InChIInChI=1S/C10H16O2.C10H16O/c1-6(2)5-7-8(9(11)12)10(7,3)4;1-3-4-5-9-8(2)6-7-10(9)11/h5,7-8H,1-4H3,(H,11,12);3-7H2,1-2H3
InChIKeyPKPSIHCLKCWELU-UHFFFAOYSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid
CID 175467013
trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70523544
2,2-dimethyl-3-[3,3,3-trideuterio-2-(trideuteriomethyl)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 169436440
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one
CID 121286799
3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 163472369
cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87498883
2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one
CID 102244365
ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate
CID 31339526
ethyl N-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate
CID 31339522
3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 71074930

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-butyl-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (CID 20981531) is 2-butyl-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-butyl-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-butyl-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.CCCCC1=C(C)CCC1=O.
What is the InChIKey of 2-butyl-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is PKPSIHCLKCWELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C10H16O/c1-6(2)5-7-8(9(11)12)10(7,3)4;1-3-4-5-9-8(2)6-7-10(9)11/h5,7-8H,1-4H3,(H,11,12);3-7H2,1-2H3.
What are the key properties of 2-butyl-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
2-butyl-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 320.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methylcyclopent-2-en-1-one;2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 20981531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).