ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate

C15H24O2 — CID 54467735

IUPACethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate
SMILESCCOC(=O)C(C)=CCC1CC=C(C)C1(C)C
InChIInChI=1S/C15H24O2/c1-6-17-14(16)11(2)7-9-13-10-8-12(3)15(13,4)5/h7-8,13H,6,9-10H2,1-5H3
InChIKeyXGDFJNDKPJIOTE-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.88
Rot. Bonds4

About ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate

ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate (PubChem CID 54467735) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate
PubChem CID54467735
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nameethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate
SMILESCCOC(=O)C(C)=CCC1CC=C(C)C1(C)C
InChIInChI=1S/C15H24O2/c1-6-17-14(16)11(2)7-9-13-10-8-12(3)15(13,4)5/h7-8,13H,6,9-10H2,1-5H3
InChIKeyXGDFJNDKPJIOTE-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z,4R)-2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-2-enoate
CID 171651995
(E)-2-ethyl-4-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 87757907
2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 57290420
(E)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-en-3-ol
CID 6437265
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enal
CID 25004180
(E)-3-methyl-5-[(1R)-2,2,3-trimethylcyclohex-3-en-1-yl]pent-3-en-2-one
CID 67696985
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl (2R,5S)-5-hydroxy-2-methyl-3-oxo-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hexanoate
CID 124768703
(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal
CID 87758998
(4R)-4-hydroxy-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pentan-2-one
CID 7057526
ethyl 4-[1-(methoxymethyl)-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-methylbut-2-enoate
CID 156895167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate?
The IUPAC name of ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate (CID 54467735) is ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate.
What is the SMILES notation for ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate?
The canonical SMILES for ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate is CCOC(=O)C(C)=CCC1CC=C(C)C1(C)C.
What is the InChIKey of ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate?
The InChIKey is XGDFJNDKPJIOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-6-17-14(16)11(2)7-9-13-10-8-12(3)15(13,4)5/h7-8,13H,6,9-10H2,1-5H3.
What are the key properties of ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate?
ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate has a molecular weight of 236.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate is sourced from PubChem (CID 54467735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).