(3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one

C30H33NO — CID 138616074

IUPAC(3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
SMILESC=C/C=C\C(=C)C1(C(=C)/C=C\C=C/C)C(=C/C=C)/C(=C\C=C)C(=O)N1C(/C=C\C=C)=C/C
InChIInChI=1S/C30H33NO/c1-9-15-18-22-25(8)30(24(7)21-16-10-2)28(20-13-5)27(19-12-4)29(32)31(30)26(14-6)23-17-11-3/h9-23H,2-5,7-8H2,1,6H3/b15-9-,21-16-,22-18-,23-17-,26-14+,27-19+,28-20+
InChIKeyATRUHUMBQCEQNU-OOIZZXHASA-N
MW423.60 g/mol
LogP7.43
Rot. Bonds11

About (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one

(3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one (PubChem CID 138616074) has the molecular formula C30H33NO and a molecular weight of 423.60 g/mol. Its IUPAC name is (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name(3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
PubChem CID138616074
Molecular FormulaC30H33NO
Molecular Weight423.60 g/mol
Exact Mass423.26
IUPAC Name(3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
SMILESC=C/C=C\C(=C)C1(C(=C)/C=C\C=C/C)C(=C/C=C)/C(=C\C=C)C(=O)N1C(/C=C\C=C)=C/C
InChIInChI=1S/C30H33NO/c1-9-15-18-22-25(8)30(24(7)21-16-10-2)28(20-13-5)27(19-12-4)29(32)31(30)26(14-6)23-17-11-3/h9-23H,2-5,7-8H2,1,6H3/b15-9-,21-16-,22-18-,23-17-,26-14+,27-19+,28-20+
InChIKeyATRUHUMBQCEQNU-OOIZZXHASA-N
XLogP7.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 57.43
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'}

Analyze (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The IUPAC name of (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one (CID 138616074) is (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one.
What is the SMILES notation for (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The canonical SMILES for (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one is C=C/C=C\C(=C)C1(C(=C)/C=C\C=C/C)C(=C/C=C)/C(=C\C=C)C(=O)N1C(/C=C\C=C)=C/C.
What is the InChIKey of (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The InChIKey is ATRUHUMBQCEQNU-OOIZZXHASA-N. The full InChI is InChI=1S/C30H33NO/c1-9-15-18-22-25(8)30(24(7)21-16-10-2)28(20-13-5)27(19-12-4)29(32)31(30)26(14-6)23-17-11-3/h9-23H,2-5,7-8H2,1,6H3/b15-9-,21-16-,22-18-,23-17-,26-14+,27-19+,28-20+.
What are the key properties of (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
(3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one has a molecular weight of 423.60 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(3Z)-hexa-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one is sourced from PubChem (CID 138616074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).