1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate

C18H20O4 — CID 174363846

IUPAC1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C18H20O4/c1-3-16(17(19)21-4-2)18(20)22-12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16H,3-4,12H2,1-2H3
InChIKeyQAJOVOSOJXNDCR-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.47
Rot. Bonds6

About 1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate

1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate (PubChem CID 174363846) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
PubChem CID174363846
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C18H20O4/c1-3-16(17(19)21-4-2)18(20)22-12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16H,3-4,12H2,1-2H3
InChIKeyQAJOVOSOJXNDCR-UHFFFAOYSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
CID 91717333
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate
CID 157426488
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847
2-(ethoxymethyl)naphthalene
CID 11063138
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate (CID 174363846) is 1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)OCc1ccc2ccccc2c1.
What is the InChIKey of 1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate?
The InChIKey is QAJOVOSOJXNDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-16(17(19)21-4-2)18(20)22-12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11,16H,3-4,12H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate?
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate has a molecular weight of 300.35 g/mol, XLogP of 3.47, 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-ylmethyl) 2-ethylpropanedioate is sourced from PubChem (CID 174363846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).