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

C27H33NO2 — CID 135248237

IUPAC(3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-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)OC)=C/C)/C1=C/C=C
InChIInChI=1S/C27H33NO2/c1-9-14-24-25(15-10-2)27(28-26(24)29,21(7)17-16-20(6)11-3)22(12-4)18-19-23(13-5)30-8/h9-19H,1-3H2,4-8H3,(H,28,29)/b19-18-,20-16-,21-17+,22-12+,23-13+,24-14+,25-15+
InChIKeyXPNFTJBMCFTXLU-YBNMRUFGSA-N
MW403.57 g/mol
LogP6.21
Rot. Bonds9

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

(3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one (PubChem CID 135248237) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name(3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
PubChem CID135248237
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name(3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-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)OC)=C/C)/C1=C/C=C
InChIInChI=1S/C27H33NO2/c1-9-14-24-25(15-10-2)27(28-26(24)29,21(7)17-16-20(6)11-3)22(12-4)18-19-23(13-5)30-8/h9-19H,1-3H2,4-8H3,(H,28,29)/b19-18-,20-16-,21-17+,22-12+,23-13+,24-14+,25-15+
InChIKeyXPNFTJBMCFTXLU-YBNMRUFGSA-N
XLogP6.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The IUPAC name of (3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one (CID 135248237) is (3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one.
What is the SMILES notation for (3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The canonical SMILES for (3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-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)OC)=C/C)/C1=C/C=C.
What is the InChIKey of (3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
The InChIKey is XPNFTJBMCFTXLU-YBNMRUFGSA-N. The full InChI is InChI=1S/C27H33NO2/c1-9-14-24-25(15-10-2)27(28-26(24)29,21(7)17-16-20(6)11-3)22(12-4)18-19-23(13-5)30-8/h9-19H,1-3H2,4-8H3,(H,28,29)/b19-18-,20-16-,21-17+,22-12+,23-13+,24-14+,25-15+.
What are the key properties of (3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one?
(3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one has a molecular weight of 403.57 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-5-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one is sourced from PubChem (CID 135248237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).