methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate

C13H20O3 — CID 5363765

IUPACmethyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1C(C(C)=O)CCC1(C)C
InChIInChI=1S/C13H20O3/c1-9(14)10-7-8-13(2,3)11(10)5-6-12(15)16-4/h5-6,10-11H,7-8H2,1-4H3/b6-5+
InChIKeyKNZZSJMNFJGPOE-AATRIKPKSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds3

About methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate

methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate (PubChem CID 5363765) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate
PubChem CID5363765
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1C(C(C)=O)CCC1(C)C
InChIInChI=1S/C13H20O3/c1-9(14)10-7-8-13(2,3)11(10)5-6-12(15)16-4/h5-6,10-11H,7-8H2,1-4H3/b6-5+
InChIKeyKNZZSJMNFJGPOE-AATRIKPKSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate
CID 166628768
methyl (Z)-5-(2-oxocyclopentyl)pent-2-enoate
CID 10241777
(2E)-Methyl 5-(2'-methyl-1',3'-dioxocyclopent-2'-yl)-pent-2-enoate
CID 10331210
ethyl 7-[(1R,5S)-3-fluoro-5-octyl-2-oxocyclopentyl]hept-2-enoate
CID 54014704
ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate
CID 11500104
ethyl (E)-4-(1-acetyl-2-oxocyclopentyl)but-2-enoate
CID 10799943
ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate
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methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate
CID 11832757
methyl (2E)-2-[(2S)-2-(2-cyclopropyl-2-oxoethyl)cyclopentylidene]acetate
CID 12173197
methyl (2E)-2-[(2S)-8-oxo-2-(2-oxoethyl)spiro[4.5]deca-6,9-dien-3-ylidene]acetate
CID 16723531
methyl (E)-5-[(1R)-1-ethenyl-2-oxocyclobutyl]pent-2-enoate
CID 44190004
methyl (Z)-4-[(1S,2S)-2-but-3-enyl-3,3-dimethyl-5-oxocyclopentyl]-3-methoxybut-2-enoate
CID 134901871

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate (CID 5363765) is methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate is COC(=O)/C=C/C1C(C(C)=O)CCC1(C)C.
What is the InChIKey of methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate?
The InChIKey is KNZZSJMNFJGPOE-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(14)10-7-8-13(2,3)11(10)5-6-12(15)16-4/h5-6,10-11H,7-8H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate?
methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-acetyl-2,2-dimethylcyclopentyl)prop-2-enoate is sourced from PubChem (CID 5363765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).