4,4-dimethyl-2-methylidene-3H-naphthalen-1-one

C13H14O — CID 57081376

IUPAC4,4-dimethyl-2-methylidene-3H-naphthalen-1-one
SMILESC=C1CC(C)(C)c2ccccc2C1=O
InChIInChI=1S/C13H14O/c1-9-8-13(2,3)11-7-5-4-6-10(11)12(9)14/h4-7H,1,8H2,2-3H3
InChIKeyBMUYMQZLQFJYOX-UHFFFAOYSA-N
MW186.25 g/mol
LogP3.11
Rot. Bonds

About 4,4-dimethyl-2-methylidene-3H-naphthalen-1-one

4,4-dimethyl-2-methylidene-3H-naphthalen-1-one (PubChem CID 57081376) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 4,4-dimethyl-2-methylidene-3H-naphthalen-1-one.

Molecular Properties

Compound Name4,4-dimethyl-2-methylidene-3H-naphthalen-1-one
PubChem CID57081376
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name4,4-dimethyl-2-methylidene-3H-naphthalen-1-one
SMILESC=C1CC(C)(C)c2ccccc2C1=O
InChIInChI=1S/C13H14O/c1-9-8-13(2,3)11-7-5-4-6-10(11)12(9)14/h4-7H,1,8H2,2-3H3
InChIKeyBMUYMQZLQFJYOX-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.11
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 4,4-dimethyl-2-methylidene-3H-naphthalen-1-one?
The IUPAC name of 4,4-dimethyl-2-methylidene-3H-naphthalen-1-one (CID 57081376) is 4,4-dimethyl-2-methylidene-3H-naphthalen-1-one.
What is the SMILES notation for 4,4-dimethyl-2-methylidene-3H-naphthalen-1-one?
The canonical SMILES for 4,4-dimethyl-2-methylidene-3H-naphthalen-1-one is C=C1CC(C)(C)c2ccccc2C1=O.
What is the InChIKey of 4,4-dimethyl-2-methylidene-3H-naphthalen-1-one?
The InChIKey is BMUYMQZLQFJYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-9-8-13(2,3)11-7-5-4-6-10(11)12(9)14/h4-7H,1,8H2,2-3H3.
What are the key properties of 4,4-dimethyl-2-methylidene-3H-naphthalen-1-one?
4,4-dimethyl-2-methylidene-3H-naphthalen-1-one has a molecular weight of 186.25 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-methylidene-3H-naphthalen-1-one is sourced from PubChem (CID 57081376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).