diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate

C16H20O4 — CID 14271802

IUPACdiethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCc2ccccc21
InChIInChI=1S/C16H20O4/c1-3-19-14(17)16(15(18)20-4-2)11-7-9-12-8-5-6-10-13(12)16/h5-6,8,10H,3-4,7,9,11H2,1-2H3
InChIKeyQLCREOWZBXKCKP-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.39
Rot. Bonds4

About diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate

diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate (PubChem CID 14271802) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate
PubChem CID14271802
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namediethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCc2ccccc21
InChIInChI=1S/C16H20O4/c1-3-19-14(17)16(15(18)20-4-2)11-7-9-12-8-5-6-10-13(12)16/h5-6,8,10H,3-4,7,9,11H2,1-2H3
InChIKeyQLCREOWZBXKCKP-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate?
The IUPAC name of diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate (CID 14271802) is diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCc2ccccc21.
What is the InChIKey of diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate?
The InChIKey is QLCREOWZBXKCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-19-14(17)16(15(18)20-4-2)11-7-9-12-8-5-6-10-13(12)16/h5-6,8,10H,3-4,7,9,11H2,1-2H3.
What are the key properties of diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate?
diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-dihydro-2H-naphthalene-1,1-dicarboxylate is sourced from PubChem (CID 14271802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).