2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one

C11H14O — CID 14530343

IUPAC2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(C(C)C)ccc1=O
InChIInChI=1S/C11H14O/c1-8(2)10-5-4-9(3)11(12)7-6-10/h4-8H,1-3H3
InChIKeyZRIDZCVOUCNIAV-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.48
Rot. Bonds1

About 2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 14530343) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID14530343
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(C(C)C)ccc1=O
InChIInChI=1S/C11H14O/c1-8(2)10-5-4-9(3)11(12)7-6-10/h4-8H,1-3H3
InChIKeyZRIDZCVOUCNIAV-UHFFFAOYSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 14530343) is 2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is Cc1ccc(C(C)C)ccc1=O.
What is the InChIKey of 2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is ZRIDZCVOUCNIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-8(2)10-5-4-9(3)11(12)7-6-10/h4-8H,1-3H3.
What are the key properties of 2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 14530343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).