ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one

C31H49NO — CID 145389326

IUPACethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one
SMILESC=C/C=C1C(=C/C)\C(=O)NC\1(/C(C=C)=C/C=C(C)C)C(/C=C\C(=C)C)=C/C.CC.CC.CC
InChIInChI=1S/C25H31NO.3C2H6/c1-9-13-23-22(12-4)24(27)26-25(23,20(10-2)16-14-18(5)6)21(11-3)17-15-19(7)8;3*1-2/h9-17H,1-2,7H2,3-6,8H3,(H,26,27);3*1-2H3/b17-15-,20-16+,21-11+,22-12+,23-13+;;;
InChIKeyARICGUXIDJYOCA-FRYQTKGXSA-N
MW451.74 g/mol
LogP9.15
Rot. Bonds7

About ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one

ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one (PubChem CID 145389326) has the molecular formula C31H49NO and a molecular weight of 451.74 g/mol. Its IUPAC name is ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one.

Molecular Properties

Compound Nameethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one
PubChem CID145389326
Molecular FormulaC31H49NO
Molecular Weight451.74 g/mol
Exact Mass451.38
IUPAC Nameethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one
SMILESC=C/C=C1C(=C/C)\C(=O)NC\1(/C(C=C)=C/C=C(C)C)C(/C=C\C(=C)C)=C/C.CC.CC.CC
InChIInChI=1S/C25H31NO.3C2H6/c1-9-13-23-22(12-4)24(27)26-25(23,20(10-2)16-14-18(5)6)21(11-3)17-15-19(7)8;3*1-2/h9-17H,1-2,7H2,3-6,8H3,(H,26,27);3*1-2H3/b17-15-,20-16+,21-11+,22-12+,23-13+;;;
InChIKeyARICGUXIDJYOCA-FRYQTKGXSA-N
XLogP9.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 59.15
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 ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one with MolForge

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Related Compounds

9-Methyl-1-azaspiro[4.5]deca-6,8-dien-2-one
CID 91160729
5-Methyl-5-penta-2,4-dienylpyrrolidin-2-one
CID 91564398
9-Methyl-1-azaspiro[4.4]nona-6,8-dien-2-one
CID 122521956
6,7-Di(ethylidene)-4-azaspiro[2.4]heptan-5-one
CID 123153489
(3E,4E)-4-ethylidene-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]-3-prop-2-enylidenepyrrolidin-2-one
CID 126583072
(3E,4E)-3,4-di(ethylidene)-5-[(2E,4Z)-6-hydroxyhepta-2,4,6-trien-3-yl]-5-[(3E,5E)-6-hydroxyhepta-1,3,5-trien-3-yl]pyrrolidin-2-one
CID 129167919
(3Z)-3-ethylidene-5,5-dimethylpyrrolidin-2-one
CID 133667696
(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
(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
(3E,4E)-5-[(2E,4E)-5-hydroxyhepta-2,4,6-trien-2-yl]-5-[(3Z,5E)-5-hydroxyhepta-1,3,5-trien-2-yl]-3,4-bis(prop-2-enylidene)pyrrolidin-2-one
CID 138602016
(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
(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

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one?
The IUPAC name of ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one (CID 145389326) is ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one.
What is the SMILES notation for ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one?
The canonical SMILES for ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one is C=C/C=C1C(=C/C)\C(=O)NC\1(/C(C=C)=C/C=C(C)C)C(/C=C\C(=C)C)=C/C.CC.CC.CC.
What is the InChIKey of ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one?
The InChIKey is ARICGUXIDJYOCA-FRYQTKGXSA-N. The full InChI is InChI=1S/C25H31NO.3C2H6/c1-9-13-23-22(12-4)24(27)26-25(23,20(10-2)16-14-18(5)6)21(11-3)17-15-19(7)8;3*1-2/h9-17H,1-2,7H2,3-6,8H3,(H,26,27);3*1-2H3/b17-15-,20-16+,21-11+,22-12+,23-13+;;;.
What are the key properties of ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one?
ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one has a molecular weight of 451.74 g/mol, XLogP of 9.15, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,4E)-3-ethylidene-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-5-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-4-prop-2-enylidenepyrrolidin-2-one is sourced from PubChem (CID 145389326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).