dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate

C15H22O5 — CID 10401512

IUPACdimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate
SMILESC=CC(CC1CCC(C)C1=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O5/c1-5-10(8-11-7-6-9(2)13(11)16)12(14(17)19-3)15(18)20-4/h5,9-12H,1,6-8H2,2-4H3
InChIKeyBYTCQLPIBOMSQC-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.76
Rot. Bonds6

About dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate

dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate (PubChem CID 10401512) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate
PubChem CID10401512
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namedimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate
SMILESC=CC(CC1CCC(C)C1=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O5/c1-5-10(8-11-7-6-9(2)13(11)16)12(14(17)19-3)15(18)20-4/h5,9-12H,1,6-8H2,2-4H3
InChIKeyBYTCQLPIBOMSQC-UHFFFAOYSA-N
XLogP1.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Dimethyl 2-hex-5-enylpropanedioate
CID 14248108
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
Ethyl 2-acetyl-3-ethenyldecanoate
CID 10912538
dimethyl (3aS,8aR)-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11043232
dimethyl (2R)-2-ethenylcyclopentane-1,1-dicarboxylate
CID 11085103
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
CID 11208316
methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11322659
dimethyl 2-[(1R,2S)-2-butylcyclopent-3-en-1-yl]propanedioate
CID 11448184
dimethyl (3aS,8aS)-8a-methyl-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 11780452
Dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate (CID 10401512) is dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate is C=CC(CC1CCC(C)C1=O)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate?
The InChIKey is BYTCQLPIBOMSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-10(8-11-7-6-9(2)13(11)16)12(14(17)19-3)15(18)20-4/h5,9-12H,1,6-8H2,2-4H3.
What are the key properties of dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate?
dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate has a molecular weight of 282.34 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(3-methyl-2-oxocyclopentyl)but-3-en-2-yl]propanedioate is sourced from PubChem (CID 10401512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).