3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one

C18H18O — CID 45483822

IUPAC3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one
SMILESCc1cccc(-c2ccc3c(c2)C(C)(C)CC3=O)c1
InChIInChI=1S/C18H18O/c1-12-5-4-6-13(9-12)14-7-8-15-16(10-14)18(2,3)11-17(15)19/h4-10H,11H2,1-3H3
InChIKeyIQXQUXAACBOTRO-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.53
Rot. Bonds1

About 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one

3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one (PubChem CID 45483822) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one
PubChem CID45483822
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one
SMILESCc1cccc(-c2ccc3c(c2)C(C)(C)CC3=O)c1
InChIInChI=1S/C18H18O/c1-12-5-4-6-13(9-12)14-7-8-15-16(10-14)18(2,3)11-17(15)19/h4-10H,11H2,1-3H3
InChIKeyIQXQUXAACBOTRO-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one?
The IUPAC name of 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one (CID 45483822) is 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one.
What is the SMILES notation for 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one?
The canonical SMILES for 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one is Cc1cccc(-c2ccc3c(c2)C(C)(C)CC3=O)c1.
What is the InChIKey of 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one?
The InChIKey is IQXQUXAACBOTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O/c1-12-5-4-6-13(9-12)14-7-8-15-16(10-14)18(2,3)11-17(15)19/h4-10H,11H2,1-3H3.
What are the key properties of 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one?
3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one has a molecular weight of 250.34 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(3-methylphenyl)-2H-inden-1-one is sourced from PubChem (CID 45483822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).