(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane

C22H31NO — CID 142918252

IUPAC(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane
SMILESC/C=C\C=C(/CC)C(=O)C/C=C\C(\C=C\C1=CC=CC1)=N/C.CC
InChIInChI=1S/C20H25NO.C2H6/c1-4-6-12-18(5-2)20(22)14-9-13-19(21-3)16-15-17-10-7-8-11-17;1-2/h4,6-10,12-13,15-16H,5,11,14H2,1-3H3;1-2H3/b6-4-,13-9-,16-15+,18-12+,21-19+;
InChIKeyJPAZOZUCPTYPMX-AZGXVCNGSA-N
MW325.50 g/mol
LogP5.95
Rot. Bonds8

About (2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane

(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane (PubChem CID 142918252) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is (2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane.

Molecular Properties

Compound Name(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane
PubChem CID142918252
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane
SMILESC/C=C\C=C(/CC)C(=O)C/C=C\C(\C=C\C1=CC=CC1)=N/C.CC
InChIInChI=1S/C20H25NO.C2H6/c1-4-6-12-18(5-2)20(22)14-9-13-19(21-3)16-15-17-10-7-8-11-17;1-2/h4,6-10,12-13,15-16H,5,11,14H2,1-3H3;1-2H3/b6-4-,13-9-,16-15+,18-12+,21-19+;
InChIKeyJPAZOZUCPTYPMX-AZGXVCNGSA-N
XLogP5.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one
CID 142118149
(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
CID 178058535
(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one
CID 88904062
(Z)-3-methylidene-6-methyliminohept-4-en-2-one
CID 91407273
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
(Z)-3-methyl-5-methyliminohept-2-en-4-one
CID 91610518
(7E)-9-imino-7-methyl-4,6-dimethylidenedeca-2,7-dien-5-one
CID 123368774
ethane;(5E)-5-ethenyl-2-methyl-3-methyliminohepta-1,5-dien-4-one
CID 143348027
but-1-en-3-yne;(Z)-4-(C,N-dimethylcarbonimidoyl)hex-4-en-3-one;ethane;(3Z)-3-methylhexa-1,3-diene
CID 143377920
(5E)-4-methylimino-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
CID 143449750
(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane
CID 143766587
(4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one
CID 146636959

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane?
The IUPAC name of (2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane (CID 142918252) is (2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane.
What is the SMILES notation for (2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane?
The canonical SMILES for (2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane is C/C=C\C=C(/CC)C(=O)C/C=C\C(\C=C\C1=CC=CC1)=N/C.CC.
What is the InChIKey of (2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane?
The InChIKey is JPAZOZUCPTYPMX-AZGXVCNGSA-N. The full InChI is InChI=1S/C20H25NO.C2H6/c1-4-6-12-18(5-2)20(22)14-9-13-19(21-3)16-15-17-10-7-8-11-17;1-2/h4,6-10,12-13,15-16H,5,11,14H2,1-3H3;1-2H3/b6-4-,13-9-,16-15+,18-12+,21-19+;.
What are the key properties of (2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane?
(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane has a molecular weight of 325.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane is sourced from PubChem (CID 142918252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).