ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate

C14H22O3 — CID 11299398

IUPACethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)[C@]1(C)CCCC1(C)C
InChIInChI=1S/C14H22O3/c1-5-17-12(16)8-7-11(15)14(4)10-6-9-13(14,2)3/h7-8H,5-6,9-10H2,1-4H3/b8-7+/t14-/m0/s1
InChIKeyYDFQTOCDLFVOIV-NPQIQWPPSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds4

About ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate

ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate (PubChem CID 11299398) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate
PubChem CID11299398
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)[C@]1(C)CCCC1(C)C
InChIInChI=1S/C14H22O3/c1-5-17-12(16)8-7-11(15)14(4)10-6-9-13(14,2)3/h7-8H,5-6,9-10H2,1-4H3/b8-7+/t14-/m0/s1
InChIKeyYDFQTOCDLFVOIV-NPQIQWPPSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-cyclohexyl-4-oxobut-2-enoate
CID 24974133
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)-3-(2-oxo-1-prop-2-ynylcyclohexyl)prop-2-enoate
CID 10353995
ethyl (E)-4-(1-acetyl-2-oxocyclopentyl)but-2-enoate
CID 10799943
methyl (E)-7-(1,2-dimethyl-4-oxocyclopent-2-en-1-yl)-4,4-dimethylhept-2-enoate
CID 11832757
ethyl (2E)-2-(4-oxospiro[4.5]decan-10-ylidene)acetate
CID 101378545
CID 135040113
CID 135040113
[(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate
CID 155932653
Methyl (2E)-3-(5-acetyl-2,2-dimethylcyclopentyl)-2-propenoate
CID 5363765

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate (CID 11299398) is ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate is CCOC(=O)/C=C/C(=O)[C@]1(C)CCCC1(C)C.
What is the InChIKey of ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate?
The InChIKey is YDFQTOCDLFVOIV-NPQIQWPPSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-17-12(16)8-7-11(15)14(4)10-6-9-13(14,2)3/h7-8H,5-6,9-10H2,1-4H3/b8-7+/t14-/m0/s1.
What are the key properties of ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate?
ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[(1R)-1,2,2-trimethylcyclopentyl]but-2-enoate is sourced from PubChem (CID 11299398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).