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

C19H18O2 — CID 69039120

IUPAC5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one
SMILESCC(=O)c1cccc(-c2ccc3c(c2)C(C)(C)CC3=O)c1
InChIInChI=1S/C19H18O2/c1-12(20)13-5-4-6-14(9-13)15-7-8-16-17(10-15)19(2,3)11-18(16)21/h4-10H,11H2,1-3H3
InChIKeyRPNDGUOLPLPJJT-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.42
Rot. Bonds2

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

5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one (PubChem CID 69039120) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one.

Molecular Properties

Compound Name5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one
PubChem CID69039120
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one
SMILESCC(=O)c1cccc(-c2ccc3c(c2)C(C)(C)CC3=O)c1
InChIInChI=1S/C19H18O2/c1-12(20)13-5-4-6-14(9-13)15-7-8-16-17(10-15)19(2,3)11-18(16)21/h4-10H,11H2,1-3H3
InChIKeyRPNDGUOLPLPJJT-UHFFFAOYSA-N
XLogP4.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one?
The IUPAC name of 5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one (CID 69039120) is 5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one.
What is the SMILES notation for 5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one?
The canonical SMILES for 5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one is CC(=O)c1cccc(-c2ccc3c(c2)C(C)(C)CC3=O)c1.
What is the InChIKey of 5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one?
The InChIKey is RPNDGUOLPLPJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-12(20)13-5-4-6-14(9-13)15-7-8-16-17(10-15)19(2,3)11-18(16)21/h4-10H,11H2,1-3H3.
What are the key properties of 5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one?
5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one has a molecular weight of 278.35 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one is sourced from PubChem (CID 69039120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).