2-methyl-3-propylinden-1-one

C13H14O — CID 10465047

IUPAC2-methyl-3-propylinden-1-one
SMILESCCCC1=C(C)C(=O)c2ccccc21
InChIInChI=1S/C13H14O/c1-3-6-10-9(2)13(14)12-8-5-4-7-11(10)12/h4-5,7-8H,3,6H2,1-2H3
InChIKeyQXFXPAGCKMRJJX-UHFFFAOYSA-N
MW186.25 g/mol
LogP3.46
Rot. Bonds2

About 2-methyl-3-propylinden-1-one

2-methyl-3-propylinden-1-one (PubChem CID 10465047) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methyl-3-propylinden-1-one.

Molecular Properties

Compound Name2-methyl-3-propylinden-1-one
PubChem CID10465047
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name2-methyl-3-propylinden-1-one
SMILESCCCC1=C(C)C(=O)c2ccccc21
InChIInChI=1S/C13H14O/c1-3-6-10-9(2)13(14)12-8-5-4-7-11(10)12/h4-5,7-8H,3,6H2,1-2H3
InChIKeyQXFXPAGCKMRJJX-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propylinden-1-one?
The IUPAC name of 2-methyl-3-propylinden-1-one (CID 10465047) is 2-methyl-3-propylinden-1-one.
What is the SMILES notation for 2-methyl-3-propylinden-1-one?
The canonical SMILES for 2-methyl-3-propylinden-1-one is CCCC1=C(C)C(=O)c2ccccc21.
What is the InChIKey of 2-methyl-3-propylinden-1-one?
The InChIKey is QXFXPAGCKMRJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-3-6-10-9(2)13(14)12-8-5-4-7-11(10)12/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 2-methyl-3-propylinden-1-one?
2-methyl-3-propylinden-1-one has a molecular weight of 186.25 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propylinden-1-one is sourced from PubChem (CID 10465047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).