1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone

C26H36O — CID 91469188

IUPAC1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone
SMILESCC(C)CCC1(C)C=CC=C(C(=O)CC2=CC=CC(C)(C(C)C)C=C2)C=C1
InChIInChI=1S/C26H36O/c1-20(2)11-16-25(5)14-8-10-23(13-17-25)24(27)19-22-9-7-15-26(6,18-12-22)21(3)4/h7-10,12-15,17-18,20-21H,11,16,19H2,1-6H3
InChIKeyNBEOPDAKQCZRKV-UHFFFAOYSA-N
MW364.57 g/mol
LogP7.16
Rot. Bonds7

About 1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone

1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone (PubChem CID 91469188) has the molecular formula C26H36O and a molecular weight of 364.57 g/mol. Its IUPAC name is 1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone
PubChem CID91469188
Molecular FormulaC26H36O
Molecular Weight364.57 g/mol
Exact Mass364.28
IUPAC Name1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone
SMILESCC(C)CCC1(C)C=CC=C(C(=O)CC2=CC=CC(C)(C(C)C)C=C2)C=C1
InChIInChI=1S/C26H36O/c1-20(2)11-16-25(5)14-8-10-23(13-17-25)24(27)19-22-9-7-15-26(6,18-12-22)21(3)4/h7-10,12-15,17-18,20-21H,11,16,19H2,1-6H3
InChIKeyNBEOPDAKQCZRKV-UHFFFAOYSA-N
XLogP7.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone?
The IUPAC name of 1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone (CID 91469188) is 1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone.
What is the SMILES notation for 1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone?
The canonical SMILES for 1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone is CC(C)CCC1(C)C=CC=C(C(=O)CC2=CC=CC(C)(C(C)C)C=C2)C=C1.
What is the InChIKey of 1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone?
The InChIKey is NBEOPDAKQCZRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O/c1-20(2)11-16-25(5)14-8-10-23(13-17-25)24(27)19-22-9-7-15-26(6,18-12-22)21(3)4/h7-10,12-15,17-18,20-21H,11,16,19H2,1-6H3.
What are the key properties of 1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone?
1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone has a molecular weight of 364.57 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-5-(3-methylbutyl)cyclohepta-1,3,6-trien-1-yl]-2-(5-methyl-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl)ethanone is sourced from PubChem (CID 91469188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).