(3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one

C27H31NO — CID 138601952

IUPAC(3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
SMILESC=C/C=C1/C(=O)NC(C(=C)/C=C\C(C)=C/C)(/C(C=C)=C/C=C(/C)C=C)/C1=C/C=C
InChIInChI=1S/C27H31NO/c1-9-14-24-25(15-10-2)27(28-26(24)29,22(8)18-16-20(6)11-3)23(13-5)19-17-21(7)12-4/h9-19H,1-2,4-5,8H2,3,6-7H3,(H,28,29)/b18-16-,20-11-,21-17-,23-19+,24-14+,25-15+
InChIKeyQDFFJMJCSUZVOL-ARTMWNKGSA-N
MW385.55 g/mol
LogP6.40
Rot. Bonds9

About (3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one

(3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one (PubChem CID 138601952) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is (3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name(3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
PubChem CID138601952
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC Name(3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
SMILESC=C/C=C1/C(=O)NC(C(=C)/C=C\C(C)=C/C)(/C(C=C)=C/C=C(/C)C=C)/C1=C/C=C
InChIInChI=1S/C27H31NO/c1-9-14-24-25(15-10-2)27(28-26(24)29,22(8)18-16-20(6)11-3)23(13-5)19-17-21(7)12-4/h9-19H,1-2,4-5,8H2,3,6-7H3,(H,28,29)/b18-16-,20-11-,21-17-,23-19+,24-14+,25-15+
InChIKeyQDFFJMJCSUZVOL-ARTMWNKGSA-N
XLogP6.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
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)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-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)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The IUPAC name of (3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one (CID 138601952) is (3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one.
What is the SMILES notation for (3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The canonical SMILES for (3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one is C=C/C=C1/C(=O)NC(C(=C)/C=C\C(C)=C/C)(/C(C=C)=C/C=C(/C)C=C)/C1=C/C=C.
What is the InChIKey of (3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The InChIKey is QDFFJMJCSUZVOL-ARTMWNKGSA-N. The full InChI is InChI=1S/C27H31NO/c1-9-14-24-25(15-10-2)27(28-26(24)29,22(8)18-16-20(6)11-3)23(13-5)19-17-21(7)12-4/h9-19H,1-2,4-5,8H2,3,6-7H3,(H,28,29)/b18-16-,20-11-,21-17-,23-19+,24-14+,25-15+.
What are the key properties of (3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
(3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one has a molecular weight of 385.55 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-5-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one is sourced from PubChem (CID 138601952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).