3-methyl-2-nonyl-2H-naphthalen-1-one

C20H28O — CID 141348039

IUPAC3-methyl-2-nonyl-2H-naphthalen-1-one
SMILESCCCCCCCCCC1C(=O)c2ccccc2C=C1C
InChIInChI=1S/C20H28O/c1-3-4-5-6-7-8-9-13-18-16(2)15-17-12-10-11-14-19(17)20(18)21/h10-12,14-15,18H,3-9,13H2,1-2H3
InChIKeyXSQWCAHMDVBGFL-UHFFFAOYSA-N
MW284.44 g/mol
LogP6.04
Rot. Bonds8

About 3-methyl-2-nonyl-2H-naphthalen-1-one

3-methyl-2-nonyl-2H-naphthalen-1-one (PubChem CID 141348039) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 3-methyl-2-nonyl-2H-naphthalen-1-one.

Molecular Properties

Compound Name3-methyl-2-nonyl-2H-naphthalen-1-one
PubChem CID141348039
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name3-methyl-2-nonyl-2H-naphthalen-1-one
SMILESCCCCCCCCCC1C(=O)c2ccccc2C=C1C
InChIInChI=1S/C20H28O/c1-3-4-5-6-7-8-9-13-18-16(2)15-17-12-10-11-14-19(17)20(18)21/h10-12,14-15,18H,3-9,13H2,1-2H3
InChIKeyXSQWCAHMDVBGFL-UHFFFAOYSA-N
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nonyl-2H-naphthalen-1-one?
The IUPAC name of 3-methyl-2-nonyl-2H-naphthalen-1-one (CID 141348039) is 3-methyl-2-nonyl-2H-naphthalen-1-one.
What is the SMILES notation for 3-methyl-2-nonyl-2H-naphthalen-1-one?
The canonical SMILES for 3-methyl-2-nonyl-2H-naphthalen-1-one is CCCCCCCCCC1C(=O)c2ccccc2C=C1C.
What is the InChIKey of 3-methyl-2-nonyl-2H-naphthalen-1-one?
The InChIKey is XSQWCAHMDVBGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-3-4-5-6-7-8-9-13-18-16(2)15-17-12-10-11-14-19(17)20(18)21/h10-12,14-15,18H,3-9,13H2,1-2H3.
What are the key properties of 3-methyl-2-nonyl-2H-naphthalen-1-one?
3-methyl-2-nonyl-2H-naphthalen-1-one has a molecular weight of 284.44 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nonyl-2H-naphthalen-1-one is sourced from PubChem (CID 141348039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).