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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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).