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

C32H37NO — CID 138616075

IUPAC(3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
SMILESC=C/C=C\C(=C/C)N1C(=O)C(=C/C=C)/C(=C\C=C)C1(C(=C)/C=C\C=C/C)C(/C=C\C)=C/C=C\C
InChIInChI=1S/C32H37NO/c1-9-16-19-23-26(8)32(27(20-12-4)24-17-10-2)30(22-14-6)29(21-13-5)31(34)33(32)28(15-7)25-18-11-3/h9-25H,3,5-6,8H2,1-2,4,7H3/b16-9-,17-10-,20-12-,23-19-,25-18-,27-24+,28-15+,29-21+,30-22+
InChIKeyRIOFPVMUGPFEJJ-PUYVSSCOSA-N
MW451.65 g/mol
LogP8.21
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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one (PubChem CID 138616075) has the molecular formula C32H37NO and a molecular weight of 451.65 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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
PubChem CID138616075
Molecular FormulaC32H37NO
Molecular Weight451.65 g/mol
Exact Mass451.29
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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
SMILESC=C/C=C\C(=C/C)N1C(=O)C(=C/C=C)/C(=C\C=C)C1(C(=C)/C=C\C=C/C)C(/C=C\C)=C/C=C\C
InChIInChI=1S/C32H37NO/c1-9-16-19-23-26(8)32(27(20-12-4)24-17-10-2)30(22-14-6)29(21-13-5)31(34)33(32)28(15-7)25-18-11-3/h9-25H,3,5-6,8H2,1-2,4,7H3/b16-9-,17-10-,20-12-,23-19-,25-18-,27-24+,28-15+,29-21+,30-22+
InChIKeyRIOFPVMUGPFEJJ-PUYVSSCOSA-N
XLogP8.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 58.21
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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one (CID 138616075) is (3E,4E)-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one is C=C/C=C\C(=C/C)N1C(=O)C(=C/C=C)/C(=C\C=C)C1(C(=C)/C=C\C=C/C)C(/C=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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The InChIKey is RIOFPVMUGPFEJJ-PUYVSSCOSA-N. The full InChI is InChI=1S/C32H37NO/c1-9-16-19-23-26(8)32(27(20-12-4)24-17-10-2)30(22-14-6)29(21-13-5)31(34)33(32)28(15-7)25-18-11-3/h9-25H,3,5-6,8H2,1-2,4,7H3/b16-9-,17-10-,20-12-,23-19-,25-18-,27-24+,28-15+,29-21+,30-22+.
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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one has a molecular weight of 451.65 g/mol, XLogP of 8.21, 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-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one is sourced from PubChem (CID 138616075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).