4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene

C24H36O — CID 123987191

IUPAC4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene
SMILESCC=C(C=CC(C)C(C)CCCC(=CC)C1=CC=C(C)CC=C1)OC
InChIInChI=1S/C24H36O/c1-7-22(23-14-9-11-19(3)15-17-23)13-10-12-20(4)21(5)16-18-24(8-2)25-6/h7-9,14-18,20-21H,10-13H2,1-6H3
InChIKeyRMUOCPWOTCNSOX-UHFFFAOYSA-N
MW340.55 g/mol
LogP7.31
Rot. Bonds9

About 4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene

4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene (PubChem CID 123987191) has the molecular formula C24H36O and a molecular weight of 340.55 g/mol. Its IUPAC name is 4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene
PubChem CID123987191
Molecular FormulaC24H36O
Molecular Weight340.55 g/mol
Exact Mass340.28
IUPAC Name4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene
SMILESCC=C(C=CC(C)C(C)CCCC(=CC)C1=CC=C(C)CC=C1)OC
InChIInChI=1S/C24H36O/c1-7-22(23-14-9-11-19(3)15-17-23)13-10-12-20(4)21(5)16-18-24(8-2)25-6/h7-9,14-18,20-21H,10-13H2,1-6H3
InChIKeyRMUOCPWOTCNSOX-UHFFFAOYSA-N
XLogP7.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene?
The IUPAC name of 4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene (CID 123987191) is 4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene is CC=C(C=CC(C)C(C)CCCC(=CC)C1=CC=C(C)CC=C1)OC.
What is the InChIKey of 4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene?
The InChIKey is RMUOCPWOTCNSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O/c1-7-22(23-14-9-11-19(3)15-17-23)13-10-12-20(4)21(5)16-18-24(8-2)25-6/h7-9,14-18,20-21H,10-13H2,1-6H3.
What are the key properties of 4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene?
4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene has a molecular weight of 340.55 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-methoxy-7,8-dimethyltrideca-2,9,11-trien-3-yl)-1-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123987191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).