(2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid

C17H19NO2 — CID 155110175

IUPAC(2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid
SMILESC=C/C=C\C(=C/C=C)NC(=C/C=C)/C(=C\C=C)C(=O)O
InChIInChI=1S/C17H19NO2/c1-5-9-13-14(10-6-2)18-16(12-8-4)15(11-7-3)17(19)20/h5-13,18H,1-4H2,(H,19,20)/b13-9-,14-10+,15-11+,16-12+
InChIKeyVNCQOUNTVLJIAL-OUWFWJMQSA-N
MW269.34 g/mol
LogP3.65
Rot. Bonds9

About (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid

(2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid (PubChem CID 155110175) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid
PubChem CID155110175
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid
SMILESC=C/C=C\C(=C/C=C)NC(=C/C=C)/C(=C\C=C)C(=O)O
InChIInChI=1S/C17H19NO2/c1-5-9-13-14(10-6-2)18-16(12-8-4)15(11-7-3)17(19)20/h5-13,18H,1-4H2,(H,19,20)/b13-9-,14-10+,15-11+,16-12+
InChIKeyVNCQOUNTVLJIAL-OUWFWJMQSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid with MolForge

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Related Compounds

1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea
CID 134386892
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N'-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxamide
CID 146500777
(3E,5Z)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]octa-1,3,5,7-tetraen-4-amine
CID 170401360
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]urea
CID 166820830
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]acetamide
CID 129215041
ethane;(2E)-2-[(E)-1-hydrazinylprop-1-enyl]penta-2,4-dienoic acid
CID 143594011
(2E,3E)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-hydroxy-2-prop-2-enylidenehexa-3,5-dienamide
CID 143020297
ethane;[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]hydrazine
CID 143703879
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-iminoacetamide
CID 177149114
(2E)-2-[(E)-1-hydroxyprop-1-enyl]penta-2,4-dienoic acid
CID 143334790
(2E,3Z)-N-methyl-2-prop-2-enylidenehexa-3,5-dienamide
CID 130205003

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid?
The IUPAC name of (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid (CID 155110175) is (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid?
The canonical SMILES for (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid is C=C/C=C\C(=C/C=C)NC(=C/C=C)/C(=C\C=C)C(=O)O.
What is the InChIKey of (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid?
The InChIKey is VNCQOUNTVLJIAL-OUWFWJMQSA-N. The full InChI is InChI=1S/C17H19NO2/c1-5-9-13-14(10-6-2)18-16(12-8-4)15(11-7-3)17(19)20/h5-13,18H,1-4H2,(H,19,20)/b13-9-,14-10+,15-11+,16-12+.
What are the key properties of (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid?
(2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid is sourced from PubChem (CID 155110175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).