5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene

C20H24O — CID 89054719

IUPAC5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene
SMILESC=CC(=C\C=C/C)/C=C(\C)C(C)C1=CC=C=C(OC)C=C1
InChIInChI=1S/C20H24O/c1-6-8-10-18(7-2)15-16(3)17(4)19-11-9-12-20(21-5)14-13-19/h6-11,13-15,17H,2H2,1,3-5H3/b8-6-,16-15+,18-10+
InChIKeyNCGBDUOCGKQATM-OMQKGCHFSA-N
MW280.41 g/mol
LogP5.44
Rot. Bonds6

About 5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene

5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene (PubChem CID 89054719) has the molecular formula C20H24O and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene
PubChem CID89054719
Molecular FormulaC20H24O
Molecular Weight280.41 g/mol
Exact Mass280.18
IUPAC Name5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene
SMILESC=CC(=C\C=C/C)/C=C(\C)C(C)C1=CC=C=C(OC)C=C1
InChIInChI=1S/C20H24O/c1-6-8-10-18(7-2)15-16(3)17(4)19-11-9-12-20(21-5)14-13-19/h6-11,13-15,17H,2H2,1,3-5H3/b8-6-,16-15+,18-10+
InChIKeyNCGBDUOCGKQATM-OMQKGCHFSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene (CID 89054719) is 5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene is C=CC(=C\C=C/C)/C=C(\C)C(C)C1=CC=C=C(OC)C=C1.
What is the InChIKey of 5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene?
The InChIKey is NCGBDUOCGKQATM-OMQKGCHFSA-N. The full InChI is InChI=1S/C20H24O/c1-6-8-10-18(7-2)15-16(3)17(4)19-11-9-12-20(21-5)14-13-19/h6-11,13-15,17H,2H2,1,3-5H3/b8-6-,16-15+,18-10+.
What are the key properties of 5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene?
5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene has a molecular weight of 280.41 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5E,7Z)-5-ethenyl-3-methylnona-3,5,7-trien-2-yl]-1-methoxycyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 89054719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).