(3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one

C20H29NO — CID 153335684

IUPAC(3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one
SMILESC=C/C=C(\C=C)CN1CC/C(=C\CC2(C)CCCCC2)C1=O
InChIInChI=1S/C20H29NO/c1-4-9-17(5-2)16-21-15-11-18(19(21)22)10-14-20(3)12-7-6-8-13-20/h4-5,9-10H,1-2,6-8,11-16H2,3H3/b17-9+,18-10+
InChIKeyYPJMPKVMMTVNKK-BEQMOXJMSA-N
MW299.46 g/mol
LogP4.80
Rot. Bonds6

About (3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one

(3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one (PubChem CID 153335684) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one
PubChem CID153335684
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one
SMILESC=C/C=C(\C=C)CN1CC/C(=C\CC2(C)CCCCC2)C1=O
InChIInChI=1S/C20H29NO/c1-4-9-17(5-2)16-21-15-11-18(19(21)22)10-14-20(3)12-7-6-8-13-20/h4-5,9-10H,1-2,6-8,11-16H2,3H3/b17-9+,18-10+
InChIKeyYPJMPKVMMTVNKK-BEQMOXJMSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one (CID 153335684) is (3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one is C=C/C=C(\C=C)CN1CC/C(=C\CC2(C)CCCCC2)C1=O.
What is the InChIKey of (3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one?
The InChIKey is YPJMPKVMMTVNKK-BEQMOXJMSA-N. The full InChI is InChI=1S/C20H29NO/c1-4-9-17(5-2)16-21-15-11-18(19(21)22)10-14-20(3)12-7-6-8-13-20/h4-5,9-10H,1-2,6-8,11-16H2,3H3/b17-9+,18-10+.
What are the key properties of (3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one?
(3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one has a molecular weight of 299.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-3-[2-(1-methylcyclohexyl)ethylidene]pyrrolidin-2-one is sourced from PubChem (CID 153335684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).