1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea

C17H20N2O — CID 134386892

IUPAC1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea
SMILESC=C/C=C\C(=C/C=C)NC(=O)NC(/C=C\C=C)=C/C=C
InChIInChI=1S/C17H20N2O/c1-5-9-13-15(11-7-3)18-17(20)19-16(12-8-4)14-10-6-2/h5-14H,1-4H2,(H2,18,19,20)/b13-9-,14-10-,15-11+,16-12+
InChIKeyLZDGOJOQBRPKIE-NTJPYOIESA-N
MW268.36 g/mol
LogP3.91
Rot. Bonds8

About 1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea

1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea (PubChem CID 134386892) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea.

Molecular Properties

Compound Name1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea
PubChem CID134386892
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea
SMILESC=C/C=C\C(=C/C=C)NC(=O)NC(/C=C\C=C)=C/C=C
InChIInChI=1S/C17H20N2O/c1-5-9-13-15(11-7-3)18-17(20)19-16(12-8-4)14-10-6-2/h5-14H,1-4H2,(H2,18,19,20)/b13-9-,14-10-,15-11+,16-12+
InChIKeyLZDGOJOQBRPKIE-NTJPYOIESA-N
XLogP3.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]urea
CID 166820830
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
(2E,3E)-3-[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]amino]-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 155110175
ethane;[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]hydrazine
CID 143703879
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]acetamide
CID 129215041
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-iminoacetamide
CID 177149114
(2E,3Z)-N-methyl-2-prop-2-enylidenehexa-3,5-dienamide
CID 130205003
[(3E)-hexa-1,3,5-trien-3-yl]urea
CID 143228458
(2E)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-hydroxyiminoacetamide
CID 177149097
ethane;N-[(3E,5Z)-octa-3,5,7-trien-4-yl]acetamide
CID 144641334
(3E,5Z)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]octa-1,3,5,7-tetraene-4-sulfonamide
CID 139472808

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea?
The IUPAC name of 1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea (CID 134386892) is 1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea.
What is the SMILES notation for 1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea?
The canonical SMILES for 1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea is C=C/C=C\C(=C/C=C)NC(=O)NC(/C=C\C=C)=C/C=C.
What is the InChIKey of 1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea?
The InChIKey is LZDGOJOQBRPKIE-NTJPYOIESA-N. The full InChI is InChI=1S/C17H20N2O/c1-5-9-13-15(11-7-3)18-17(20)19-16(12-8-4)14-10-6-2/h5-14H,1-4H2,(H2,18,19,20)/b13-9-,14-10-,15-11+,16-12+.
What are the key properties of 1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea?
1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea has a molecular weight of 268.36 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea is sourced from PubChem (CID 134386892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).