ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one

C22H39NO — CID 143033167

IUPACethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one
SMILESC/C=C\C(=C/C)C(=O)C(C)(CC(C)(C)CC)N1CC=C(C)C1.CC
InChIInChI=1S/C20H33NO.C2H6/c1-8-11-17(9-2)18(22)20(7,15-19(5,6)10-3)21-13-12-16(4)14-21;1-2/h8-9,11-12H,10,13-15H2,1-7H3;1-2H3/b11-8-,17-9+;
InChIKeyURDIJRPSWAMZSY-JXJPZIQFSA-N
MW333.56 g/mol
LogP5.95
Rot. Bonds7

About ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one

ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one (PubChem CID 143033167) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one.

Molecular Properties

Compound Nameethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one
PubChem CID143033167
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Nameethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one
SMILESC/C=C\C(=C/C)C(=O)C(C)(CC(C)(C)CC)N1CC=C(C)C1.CC
InChIInChI=1S/C20H33NO.C2H6/c1-8-11-17(9-2)18(22)20(7,15-19(5,6)10-3)21-13-12-16(4)14-21;1-2/h8-9,11-12H,10,13-15H2,1-7H3;1-2H3/b11-8-,17-9+;
InChIKeyURDIJRPSWAMZSY-JXJPZIQFSA-N
XLogP5.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[1-(Diethylamino)cyclohexa-2,4-dien-1-yl]heptan-1-one
CID 91480163
6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 146341499
6-[butyl(methyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[butyl(methyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 153399566
6-[Bis(prop-2-enyl)amino]-3-[18-[4-[bis(prop-2-enyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 153399630
1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one
CID 158527823
(E)-6-(azocan-1-yl)-6-hexyldodec-3-en-5-one
CID 166842759
1-(Cycloocten-1-yl)-2-(diethylamino)-2-methylbutan-1-one
CID 106651982
1-(Cyclohepten-1-yl)-2-(diethylamino)-2-methylbutan-1-one
CID 106651983
1-(Cycloocten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 106651985
1-(Cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 106651986
1-(Cycloocten-1-yl)-2-(diethylamino)-2-ethylbutan-1-one
CID 106651996
1-(Cyclohepten-1-yl)-2-(diethylamino)-2-ethylbutan-1-one
CID 106651997

Frequently Asked Questions

What is the IUPAC name of ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one?
The IUPAC name of ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one (CID 143033167) is ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one.
What is the SMILES notation for ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one?
The canonical SMILES for ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one is C/C=C\C(=C/C)C(=O)C(C)(CC(C)(C)CC)N1CC=C(C)C1.CC.
What is the InChIKey of ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one?
The InChIKey is URDIJRPSWAMZSY-JXJPZIQFSA-N. The full InChI is InChI=1S/C20H33NO.C2H6/c1-8-11-17(9-2)18(22)20(7,15-19(5,6)10-3)21-13-12-16(4)14-21;1-2/h8-9,11-12H,10,13-15H2,1-7H3;1-2H3/b11-8-,17-9+;.
What are the key properties of ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one?
ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one has a molecular weight of 333.56 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,4E)-4-ethylidene-6,8,8-trimethyl-6-(3-methyl-2,5-dihydropyrrol-1-yl)dec-2-en-5-one is sourced from PubChem (CID 143033167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).