ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate

C16H26O2 — CID 135014474

IUPACethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate
SMILESC=C[C@H]1CC(C)(C)C[C@@H]1CCC(=C)C(=O)OCC
InChIInChI=1S/C16H26O2/c1-6-13-10-16(4,5)11-14(13)9-8-12(3)15(17)18-7-2/h6,13-14H,1,3,7-11H2,2,4-5H3/t13-,14-/m0/s1
InChIKeyOKMKMZKSVXJZTH-KBPBESRZSA-N
MW250.38 g/mol
LogP4.12
Rot. Bonds6

About ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate

ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate (PubChem CID 135014474) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate
PubChem CID135014474
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nameethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate
SMILESC=C[C@H]1CC(C)(C)C[C@@H]1CCC(=C)C(=O)OCC
InChIInChI=1S/C16H26O2/c1-6-13-10-16(4,5)11-14(13)9-8-12(3)15(17)18-7-2/h6,13-14H,1,3,7-11H2,2,4-5H3/t13-,14-/m0/s1
InChIKeyOKMKMZKSVXJZTH-KBPBESRZSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.12
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

(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 164615288
[(3aS,5E,9S,12aR)-3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl] acetate
CID 14846146
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
CID 163193453
methyl (1R,2R,5R)-2-methyl-5-propan-2-yl-1-prop-2-enylcyclopentane-1-carboxylate
CID 56595630
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
methyl (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylate
CID 21597138
[(1S,3aR,5E,9S,12aS)-3a,6-dimethyl-10-methylidene-3-oxo-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
CID 70676027
Ethyl 1-(3-methoxy-3-oxoprop-1-en-2-yl)bicyclo[3.1.0]hexane-3-carboxylate
CID 59516727
Prop-2-enyl 2-(1,2,2-trimethylcyclopentyl)propanoate
CID 129216338

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate?
The IUPAC name of ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate (CID 135014474) is ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate is C=C[C@H]1CC(C)(C)C[C@@H]1CCC(=C)C(=O)OCC.
What is the InChIKey of ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate?
The InChIKey is OKMKMZKSVXJZTH-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-13-10-16(4,5)11-14(13)9-8-12(3)15(17)18-7-2/h6,13-14H,1,3,7-11H2,2,4-5H3/t13-,14-/m0/s1.
What are the key properties of ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate?
ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate has a molecular weight of 250.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate is sourced from PubChem (CID 135014474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).