diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate

C18H24O4 — CID 54763661

IUPACdiethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C)(C)C1
InChIInChI=1S/C18H24O4/c1-5-21-15(19)18(16(20)22-6-2)11-13-9-7-8-10-14(13)17(3,4)12-18/h7-10H,5-6,11-12H2,1-4H3
InChIKeyLPFMPSKYJBWBEU-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.02
Rot. Bonds4

About diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate

diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate (PubChem CID 54763661) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate
PubChem CID54763661
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namediethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C)(C)C1
InChIInChI=1S/C18H24O4/c1-5-21-15(19)18(16(20)22-6-2)11-13-9-7-8-10-14(13)17(3,4)12-18/h7-10H,5-6,11-12H2,1-4H3
InChIKeyLPFMPSKYJBWBEU-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.02
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

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9,9-Fluorenedipropionic acid, diethyl ester
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CID 145979199
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
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Diethyl ethylphenylmalonate
CID 66450
Diethyl 9,10-dihydro-9,10-ethanoanthracene-11,11-dicarboxylate
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Ethyl 2,2-dibenzyl-3-oxobutanoate
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CID 510089

Frequently Asked Questions

What is the IUPAC name of diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate (CID 54763661) is diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C)(C)C1.
What is the InChIKey of diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate?
The InChIKey is LPFMPSKYJBWBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-5-21-15(19)18(16(20)22-6-2)11-13-9-7-8-10-14(13)17(3,4)12-18/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate?
diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,4-dimethyl-1,3-dihydronaphthalene-2,2-dicarboxylate is sourced from PubChem (CID 54763661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).