dimethyl 4H-naphthalene-1,1-dicarboxylate

C14H14O4 — CID 14462724

IUPACdimethyl 4H-naphthalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CCc2ccccc21
InChIInChI=1S/C14H14O4/c1-17-12(15)14(13(16)18-2)9-5-7-10-6-3-4-8-11(10)14/h3-6,8-9H,7H2,1-2H3
InChIKeyMPZFSJDXABUVOB-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.38
Rot. Bonds2

About dimethyl 4H-naphthalene-1,1-dicarboxylate

dimethyl 4H-naphthalene-1,1-dicarboxylate (PubChem CID 14462724) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is dimethyl 4H-naphthalene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4H-naphthalene-1,1-dicarboxylate
PubChem CID14462724
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namedimethyl 4H-naphthalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CCc2ccccc21
InChIInChI=1S/C14H14O4/c1-17-12(15)14(13(16)18-2)9-5-7-10-6-3-4-8-11(10)14/h3-6,8-9H,7H2,1-2H3
InChIKeyMPZFSJDXABUVOB-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl (1R)-1-amino-2,3-dihydroindene-1-carboxylate
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methyl 1-(1,3-benzoxazol-2-yl)cyclobutane-1-carboxylate
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methyl 2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylate
CID 116843020
methyl 3-(2-fluorophenyl)bicyclo[1.1.0]butane-1-carboxylate
CID 164584289
spiro[1H-naphthalene-4,4'-piperidine]
CID 22012177
dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 71567947
cyclopenta-1,3-diene;dimethyl 3-phenylindene-1,1-dicarboxylate
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CID 122463415

Frequently Asked Questions

What is the IUPAC name of dimethyl 4H-naphthalene-1,1-dicarboxylate?
The IUPAC name of dimethyl 4H-naphthalene-1,1-dicarboxylate (CID 14462724) is dimethyl 4H-naphthalene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4H-naphthalene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4H-naphthalene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=CCc2ccccc21.
What is the InChIKey of dimethyl 4H-naphthalene-1,1-dicarboxylate?
The InChIKey is MPZFSJDXABUVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-12(15)14(13(16)18-2)9-5-7-10-6-3-4-8-11(10)14/h3-6,8-9H,7H2,1-2H3.
What are the key properties of dimethyl 4H-naphthalene-1,1-dicarboxylate?
dimethyl 4H-naphthalene-1,1-dicarboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4H-naphthalene-1,1-dicarboxylate is sourced from PubChem (CID 14462724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).