ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate

C18H30O4 — CID 135054622

IUPACethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate
SMILESC=C(CCC1CCC[C@@H]1COC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H30O4/c1-6-21-16(19)13(2)10-11-14-8-7-9-15(14)12-22-17(20)18(3,4)5/h14-15H,2,6-12H2,1,3-5H3/t14?,15-/m1/s1
InChIKeyZPMKXAMBHJMCHL-YSSOQSIOSA-N
MW310.43 g/mol
LogP3.89
Rot. Bonds7

About ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate

ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate (PubChem CID 135054622) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate
PubChem CID135054622
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate
SMILESC=C(CCC1CCC[C@@H]1COC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H30O4/c1-6-21-16(19)13(2)10-11-14-8-7-9-15(14)12-22-17(20)18(3,4)5/h14-15H,2,6-12H2,1,3-5H3/t14?,15-/m1/s1
InChIKeyZPMKXAMBHJMCHL-YSSOQSIOSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-cyclopentylprop-2-enoate
CID 12924368
(4aS,7S,7aR)-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
CID 11805123
methyl (4R,6R,8R)-4,6,8-trimethyl-2-methylideneundecanoate
CID 134854594
Diethyl 3-(3-ethoxycarbonylbut-3-enyl)cyclopentane-1,1-dicarboxylate
CID 135062912
Ethyl 2-(Cyclopentylmethyl)acrylate
CID 67436395
Ethyl 5,6-dimethyl-2-methylideneheptanoate
CID 134965210
Ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
CID 59516727
Ethyl 2-(2-bicyclo[2.2.1]heptanylmethyl)prop-2-enoate
CID 85239028
ethyl 2-methylidene-4-[(4S,5R)-spiro[4.5]dec-9-en-4-yl]butanoate
CID 100939177
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]methyl]prop-2-enoate
CID 102007312
[2-methylidene-4-[(1S,5S)-1-methyl-2-oxo-5-prop-2-enylcyclopentyl]butyl] 2,2-dimethylpropanoate
CID 102391718
2-[(1R,2R)-2-formylcyclopentyl]prop-2-enyl acetate
CID 102526105

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate?
The IUPAC name of ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate (CID 135054622) is ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate is C=C(CCC1CCC[C@@H]1COC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate?
The InChIKey is ZPMKXAMBHJMCHL-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H30O4/c1-6-21-16(19)13(2)10-11-14-8-7-9-15(14)12-22-17(20)18(3,4)5/h14-15H,2,6-12H2,1,3-5H3/t14?,15-/m1/s1.
What are the key properties of ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate?
ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate has a molecular weight of 310.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate is sourced from PubChem (CID 135054622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).