2-(3-methylbutyl)-3-phenylinden-1-one

C20H20O — CID 177453798

IUPAC2-(3-methylbutyl)-3-phenylinden-1-one
SMILESCC(C)CCC1=C(c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C20H20O/c1-14(2)12-13-18-19(15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(18)21/h3-11,14H,12-13H2,1-2H3
InChIKeyUYXATEAHXJTSRK-UHFFFAOYSA-N
MW276.38 g/mol
LogP5.12
Rot. Bonds4

About 2-(3-methylbutyl)-3-phenylinden-1-one

2-(3-methylbutyl)-3-phenylinden-1-one (PubChem CID 177453798) has the molecular formula C20H20O and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3-phenylinden-1-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-3-phenylinden-1-one
PubChem CID177453798
Molecular FormulaC20H20O
Molecular Weight276.38 g/mol
Exact Mass276.15
IUPAC Name2-(3-methylbutyl)-3-phenylinden-1-one
SMILESCC(C)CCC1=C(c2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C20H20O/c1-14(2)12-13-18-19(15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(18)21/h3-11,14H,12-13H2,1-2H3
InChIKeyUYXATEAHXJTSRK-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.38
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3-phenylinden-1-one?
The IUPAC name of 2-(3-methylbutyl)-3-phenylinden-1-one (CID 177453798) is 2-(3-methylbutyl)-3-phenylinden-1-one.
What is the SMILES notation for 2-(3-methylbutyl)-3-phenylinden-1-one?
The canonical SMILES for 2-(3-methylbutyl)-3-phenylinden-1-one is CC(C)CCC1=C(c2ccccc2)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methylbutyl)-3-phenylinden-1-one?
The InChIKey is UYXATEAHXJTSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O/c1-14(2)12-13-18-19(15-8-4-3-5-9-15)16-10-6-7-11-17(16)20(18)21/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-3-phenylinden-1-one?
2-(3-methylbutyl)-3-phenylinden-1-one has a molecular weight of 276.38 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3-phenylinden-1-one is sourced from PubChem (CID 177453798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).