ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate

C19H29NO2 — CID 89007803

IUPACethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate
SMILESC=CCC(C#N)(C(=O)OCC)C1(C)C/C(=C/C(C)C)C(C)C1
InChIInChI=1S/C19H29NO2/c1-7-9-19(13-20,17(21)22-8-2)18(6)11-15(5)16(12-18)10-14(3)4/h7,10,14-15H,1,8-9,11-12H2,2-6H3/b16-10-
InChIKeyHTJZLCWDZVNNKQ-YBEGLDIGSA-N
MW303.45 g/mol
LogP4.65
Rot. Bonds6

About ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate

ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate (PubChem CID 89007803) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate
PubChem CID89007803
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nameethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate
SMILESC=CCC(C#N)(C(=O)OCC)C1(C)C/C(=C/C(C)C)C(C)C1
InChIInChI=1S/C19H29NO2/c1-7-9-19(13-20,17(21)22-8-2)18(6)11-15(5)16(12-18)10-14(3)4/h7,10,14-15H,1,8-9,11-12H2,2-6H3/b16-10-
InChIKeyHTJZLCWDZVNNKQ-YBEGLDIGSA-N
XLogP4.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 246930
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
Diethyl 2-((1R,5S,6R)-6-cyano-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)malonate
CID 118283372
Ethyl 2-((1R,5S,6S)-6-cyano-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetate
CID 118283377
Ethyl 2-cyano-2-cyclohex-2-en-1-ylpropanoate
CID 278419
Ethyl 3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72814794
Diethyl 4,4,5,5-tetracyano-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101900562
5-Methyl-5-octyloxycarbonylnorborn-2-ene
CID 129761728
methyl (1R,2R,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-propylcyclopentane-1-carboxylate
CID 134965689
ethyl (3aR,8aS,9S,9aS)-3a-cyano-1,2,3,8a,9,9a-hexahydrocyclopenta[a]azulene-9-carboxylate
CID 135013476
ethyl (3aR,9S,9aS)-3a-cyano-1,2,3,6,9,9a-hexahydrocyclopenta[b]azulene-9-carboxylate
CID 135013478
diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 135020956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate?
The IUPAC name of ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate (CID 89007803) is ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate?
The canonical SMILES for ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate is C=CCC(C#N)(C(=O)OCC)C1(C)C/C(=C/C(C)C)C(C)C1.
What is the InChIKey of ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate?
The InChIKey is HTJZLCWDZVNNKQ-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H29NO2/c1-7-9-19(13-20,17(21)22-8-2)18(6)11-15(5)16(12-18)10-14(3)4/h7,10,14-15H,1,8-9,11-12H2,2-6H3/b16-10-.
What are the key properties of ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate?
ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate has a molecular weight of 303.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[(4Z)-1,3-dimethyl-4-(2-methylpropylidene)cyclopentyl]pent-4-enoate is sourced from PubChem (CID 89007803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).