1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate

C19H22O4 — CID 91708061

IUPAC1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C19H22O4/c1-4-19(5-2,17(20)22-6-3)18(21)23-16-12-11-14-9-7-8-10-15(14)13-16/h7-13H,4-6H2,1-3H3
InChIKeyRPKXORQKGLZGBS-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.11
Rot. Bonds6

About 1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate

1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate (PubChem CID 91708061) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
PubChem CID91708061
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
SMILESCCOC(=O)C(CC)(CC)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C19H22O4/c1-4-19(5-2,17(20)22-6-3)18(21)23-16-12-11-14-9-7-8-10-15(14)13-16/h7-13H,4-6H2,1-3H3
InChIKeyRPKXORQKGLZGBS-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate
CID 174386142
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxobutan-2-yl)sulfanyl-2-naphthalen-2-ylbutanoate
CID 70222692
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate
CID 18949137
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
ethyl 4,4-dimethyl-N-naphthalen-2-yloxycarbonyl-3-oxopentanimidate
CID 68587258
naphthalen-2-yl 2-(4-ethoxyphenoxy)acetate
CID 19177831
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
ethyl (2R)-3-fluoro-2-methyl-2-naphthalen-2-ylpropanoate
CID 155818749
naphthalen-2-yl 3-aminopropanoate
CID 82113672

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate (CID 91708061) is 1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate is CCOC(=O)C(CC)(CC)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of 1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate?
The InChIKey is RPKXORQKGLZGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-4-19(5-2,17(20)22-6-3)18(21)23-16-12-11-14-9-7-8-10-15(14)13-16/h7-13H,4-6H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate?
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate has a molecular weight of 314.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate is sourced from PubChem (CID 91708061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).