dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate

C14H16O4 — CID 11288106

IUPACdimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(C(=O)OC)C2
InChIInChI=1S/C14H16O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3,5,7,12H,4,6,8H2,1-2H3
InChIKeyIGFALCDVZUTCGJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.75
Rot. Bonds2

About dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate

dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate (PubChem CID 11288106) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate
PubChem CID11288106
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namedimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(C(=O)OC)C2
InChIInChI=1S/C14H16O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3,5,7,12H,4,6,8H2,1-2H3
InChIKeyIGFALCDVZUTCGJ-UHFFFAOYSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate?
The IUPAC name of dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate (CID 11288106) is dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate?
The canonical SMILES for dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate is COC(=O)c1ccc2c(c1)CCC(C(=O)OC)C2.
What is the InChIKey of dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate?
The InChIKey is IGFALCDVZUTCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-17-13(15)11-5-3-10-8-12(14(16)18-2)6-4-9(10)7-11/h3,5,7,12H,4,6,8H2,1-2H3.
What are the key properties of dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate?
dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2,3,4-tetrahydronaphthalene-2,6-dicarboxylate is sourced from PubChem (CID 11288106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).