2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene

C22H28O — CID 144918675

IUPAC2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene
SMILESCC1=C(Oc2ccccc2C)C(C2CCCCCC2)=CCC=C1
InChIInChI=1S/C22H28O/c1-17-11-8-10-16-21(17)23-22-18(2)12-7-9-15-20(22)19-13-5-3-4-6-14-19/h7-8,10-12,15-16,19H,3-6,9,13-14H2,1-2H3
InChIKeySTCBMGADGOCUCL-UHFFFAOYSA-N
MW308.47 g/mol
LogP6.50
Rot. Bonds3

About 2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene

2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene (PubChem CID 144918675) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene
PubChem CID144918675
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene
SMILESCC1=C(Oc2ccccc2C)C(C2CCCCCC2)=CCC=C1
InChIInChI=1S/C22H28O/c1-17-11-8-10-16-21(17)23-22-18(2)12-7-9-15-20(22)19-13-5-3-4-6-14-19/h7-8,10-12,15-16,19H,3-6,9,13-14H2,1-2H3
InChIKeySTCBMGADGOCUCL-UHFFFAOYSA-N
XLogP6.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene (CID 144918675) is 2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene is CC1=C(Oc2ccccc2C)C(C2CCCCCC2)=CCC=C1.
What is the InChIKey of 2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene?
The InChIKey is STCBMGADGOCUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O/c1-17-11-8-10-16-21(17)23-22-18(2)12-7-9-15-20(22)19-13-5-3-4-6-14-19/h7-8,10-12,15-16,19H,3-6,9,13-14H2,1-2H3.
What are the key properties of 2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene?
2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene has a molecular weight of 308.47 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4-methyl-3-(2-methylphenoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 144918675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).