3,5-dimethyl-2-methylidene-3H-inden-1-one

C12H12O — CID 130031161

IUPAC3,5-dimethyl-2-methylidene-3H-inden-1-one
SMILESC=C1C(=O)c2ccc(C)cc2C1C
InChIInChI=1S/C12H12O/c1-7-4-5-10-11(6-7)8(2)9(3)12(10)13/h4-6,8H,3H2,1-2H3
InChIKeyRVRDTSOPUFJGCJ-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.85
Rot. Bonds

About 3,5-dimethyl-2-methylidene-3H-inden-1-one

3,5-dimethyl-2-methylidene-3H-inden-1-one (PubChem CID 130031161) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 3,5-dimethyl-2-methylidene-3H-inden-1-one.

Molecular Properties

Compound Name3,5-dimethyl-2-methylidene-3H-inden-1-one
PubChem CID130031161
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name3,5-dimethyl-2-methylidene-3H-inden-1-one
SMILESC=C1C(=O)c2ccc(C)cc2C1C
InChIInChI=1S/C12H12O/c1-7-4-5-10-11(6-7)8(2)9(3)12(10)13/h4-6,8H,3H2,1-2H3
InChIKeyRVRDTSOPUFJGCJ-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-methylidene-3H-inden-1-one?
The IUPAC name of 3,5-dimethyl-2-methylidene-3H-inden-1-one (CID 130031161) is 3,5-dimethyl-2-methylidene-3H-inden-1-one.
What is the SMILES notation for 3,5-dimethyl-2-methylidene-3H-inden-1-one?
The canonical SMILES for 3,5-dimethyl-2-methylidene-3H-inden-1-one is C=C1C(=O)c2ccc(C)cc2C1C.
What is the InChIKey of 3,5-dimethyl-2-methylidene-3H-inden-1-one?
The InChIKey is RVRDTSOPUFJGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-7-4-5-10-11(6-7)8(2)9(3)12(10)13/h4-6,8H,3H2,1-2H3.
What are the key properties of 3,5-dimethyl-2-methylidene-3H-inden-1-one?
3,5-dimethyl-2-methylidene-3H-inden-1-one has a molecular weight of 172.23 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-methylidene-3H-inden-1-one is sourced from PubChem (CID 130031161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).