2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one

C12H14O2 — CID 11344499

IUPAC2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
SMILESCC1(CO)CCc2ccccc2C1=O
InChIInChI=1S/C12H14O2/c1-12(8-13)7-6-9-4-2-3-5-10(9)11(12)14/h2-5,13H,6-8H2,1H3
InChIKeyXHJZVAQJEYCYAV-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.81
Rot. Bonds1

About 2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one

2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one (PubChem CID 11344499) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
PubChem CID11344499
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
SMILESCC1(CO)CCc2ccccc2C1=O
InChIInChI=1S/C12H14O2/c1-12(8-13)7-6-9-4-2-3-5-10(9)11(12)14/h2-5,13H,6-8H2,1H3
InChIKeyXHJZVAQJEYCYAV-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one (CID 11344499) is 2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one is CC1(CO)CCc2ccccc2C1=O.
What is the InChIKey of 2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one?
The InChIKey is XHJZVAQJEYCYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-12(8-13)7-6-9-4-2-3-5-10(9)11(12)14/h2-5,13H,6-8H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one?
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one has a molecular weight of 190.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 11344499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).