4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one

C13H14O — CID 69170621

IUPAC4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one
SMILESC=CCC1Cc2c(C)cccc2C1=O
InChIInChI=1S/C13H14O/c1-3-5-10-8-12-9(2)6-4-7-11(12)13(10)14/h3-4,6-7,10H,1,5,8H2,2H3
InChIKeyHEOYHXRLVJKLPM-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.93
Rot. Bonds2

About 4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one

4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one (PubChem CID 69170621) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one
PubChem CID69170621
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one
SMILESC=CCC1Cc2c(C)cccc2C1=O
InChIInChI=1S/C13H14O/c1-3-5-10-8-12-9(2)6-4-7-11(12)13(10)14/h3-4,6-7,10H,1,5,8H2,2H3
InChIKeyHEOYHXRLVJKLPM-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one?
The IUPAC name of 4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one (CID 69170621) is 4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one?
The canonical SMILES for 4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one is C=CCC1Cc2c(C)cccc2C1=O.
What is the InChIKey of 4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one?
The InChIKey is HEOYHXRLVJKLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-3-5-10-8-12-9(2)6-4-7-11(12)13(10)14/h3-4,6-7,10H,1,5,8H2,2H3.
What are the key properties of 4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one?
4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one has a molecular weight of 186.25 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-2-enyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 69170621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).