2,2-diethoxy-1-naphthalen-1-ylethanone

C16H18O3 — CID 79495258

IUPAC2,2-diethoxy-1-naphthalen-1-ylethanone
SMILESCCOC(OCC)C(=O)c1cccc2ccccc12
InChIInChI=1S/C16H18O3/c1-3-18-16(19-4-2)15(17)14-11-7-9-12-8-5-6-10-13(12)14/h5-11,16H,3-4H2,1-2H3
InChIKeySTELCQRUYDODGT-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.42
Rot. Bonds6

About 2,2-diethoxy-1-naphthalen-1-ylethanone

2,2-diethoxy-1-naphthalen-1-ylethanone (PubChem CID 79495258) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2,2-diethoxy-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2,2-diethoxy-1-naphthalen-1-ylethanone
PubChem CID79495258
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2,2-diethoxy-1-naphthalen-1-ylethanone
SMILESCCOC(OCC)C(=O)c1cccc2ccccc12
InChIInChI=1S/C16H18O3/c1-3-18-16(19-4-2)15(17)14-11-7-9-12-8-5-6-10-13(12)14/h5-11,16H,3-4H2,1-2H3
InChIKeySTELCQRUYDODGT-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-2-methylsulfanyl-1-naphthalen-1-ylethanone
CID 102371029
2-(hydroxymethyl)-1-naphthalen-1-ylbutan-1-one
CID 116923135
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
2-iodo-1-naphthalen-1-ylbutane-1,3-dione
CID 165350066
diethoxyphosphoryl(naphthalen-1-yl)methanone
CID 23002000
N-[(4-bromophenyl)-ethoxymethyl]naphthalene-1-carboxamide
CID 143316973
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
2-naphthalen-1-yl-2-oxoethane-1,1-disulfonic acid
CID 87145288
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
(2S)-2-amino-3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 173056322
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-naphthalen-1-ylethanone?
The IUPAC name of 2,2-diethoxy-1-naphthalen-1-ylethanone (CID 79495258) is 2,2-diethoxy-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2,2-diethoxy-1-naphthalen-1-ylethanone?
The canonical SMILES for 2,2-diethoxy-1-naphthalen-1-ylethanone is CCOC(OCC)C(=O)c1cccc2ccccc12.
What is the InChIKey of 2,2-diethoxy-1-naphthalen-1-ylethanone?
The InChIKey is STELCQRUYDODGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-3-18-16(19-4-2)15(17)14-11-7-9-12-8-5-6-10-13(12)14/h5-11,16H,3-4H2,1-2H3.
What are the key properties of 2,2-diethoxy-1-naphthalen-1-ylethanone?
2,2-diethoxy-1-naphthalen-1-ylethanone has a molecular weight of 258.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-naphthalen-1-ylethanone is sourced from PubChem (CID 79495258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).