ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol

C19H31NO — CID 144851096

IUPACethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol
SMILESC=C/C(CNC(=C/C=C\C)/C(O)=C\C)=C(C)\C=C/C.CC
InChIInChI=1S/C17H25NO.C2H6/c1-6-10-12-16(17(19)9-4)18-13-15(8-3)14(5)11-7-2;1-2/h6-12,18-19H,3,13H2,1-2,4-5H3;1-2H3/b10-6-,11-7-,15-14+,16-12+,17-9+;
InChIKeyXZDSGESQZFRDLF-VNVHVODMSA-N
MW289.46 g/mol
LogP5.60
Rot. Bonds7

About ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol

ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol (PubChem CID 144851096) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol.

Molecular Properties

Compound Nameethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol
PubChem CID144851096
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Nameethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol
SMILESC=C/C(CNC(=C/C=C\C)/C(O)=C\C)=C(C)\C=C/C.CC
InChIInChI=1S/C17H25NO.C2H6/c1-6-10-12-16(17(19)9-4)18-13-15(8-3)14(5)11-7-2;1-2/h6-12,18-19H,3,13H2,1-2,4-5H3;1-2H3/b10-6-,11-7-,15-14+,16-12+,17-9+;
InChIKeyXZDSGESQZFRDLF-VNVHVODMSA-N
XLogP5.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol with MolForge

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Related Compounds

(2R,3Z)-3-[(E)-3-fluoroprop-2-enylidene]-2-methyl-6-methylidene-1,2-dihydropyridin-5-ol
CID 163954247
(2E,4E,6E)-2-methyl-1-(methylamino)nona-2,4,6-trien-4-ol
CID 132044721
(3E,4Z,7Z,9Z)-5-amino-2-(ethylamino)-3-ethylidene-8-methyl-6-methylidenedodeca-4,7,9,11-tetraen-2-ol
CID 137503906
2,7-dihydro-1H-cyclohepta[b]pyridin-9-ol
CID 141339996
1H-cyclohepta[b]pyridin-9-ol
CID 141340000
(2Z,4E,6E,8R)-8-(ethylamino)-7-methylnona-2,4,6-trien-4-ol
CID 142924430
ethane;(3E,5E)-5-(propylamino)octa-3,5-dien-4-ol
CID 143711001
1-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-2-yl]ethenol
CID 144239692
(3E)-4-[[(Z)-2-methylhex-3-enyl]amino]hexa-1,3-dien-2-ol
CID 146333083
(3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol
CID 155184988
(3E)-2-(propylamino)hexa-1,3-dien-3-ol
CID 166783149
3-[[(4Z,6Z)-3-methylideneocta-1,4,6-trien-2-yl]amino]prop-1-en-2-ol
CID 169612208

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol?
The IUPAC name of ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol (CID 144851096) is ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol.
What is the SMILES notation for ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol?
The canonical SMILES for ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol is C=C/C(CNC(=C/C=C\C)/C(O)=C\C)=C(C)\C=C/C.CC.
What is the InChIKey of ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol?
The InChIKey is XZDSGESQZFRDLF-VNVHVODMSA-N. The full InChI is InChI=1S/C17H25NO.C2H6/c1-6-10-12-16(17(19)9-4)18-13-15(8-3)14(5)11-7-2;1-2/h6-12,18-19H,3,13H2,1-2,4-5H3;1-2H3/b10-6-,11-7-,15-14+,16-12+,17-9+;.
What are the key properties of ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol?
ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol has a molecular weight of 289.46 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E,6Z)-4-[[(2E,4Z)-2-ethenyl-3-methylhexa-2,4-dienyl]amino]octa-2,4,6-trien-3-ol is sourced from PubChem (CID 144851096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).