methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C12H14O4 — CID 115033200

IUPACmethyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCc2c(O)cccc2C1O
InChIInChI=1S/C12H14O4/c1-16-12(15)9-6-5-7-8(11(9)14)3-2-4-10(7)13/h2-4,9,11,13-14H,5-6H2,1H3
InChIKeyYVBBBCHVCCEXLI-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.16
Rot. Bonds1

About methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate

methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 115033200) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID115033200
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCc2c(O)cccc2C1O
InChIInChI=1S/C12H14O4/c1-16-12(15)9-6-5-7-8(11(9)14)3-2-4-10(7)13/h2-4,9,11,13-14H,5-6H2,1H3
InChIKeyYVBBBCHVCCEXLI-UHFFFAOYSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 115033200) is methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is COC(=O)C1CCc2c(O)cccc2C1O.
What is the InChIKey of methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is YVBBBCHVCCEXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-16-12(15)9-6-5-7-8(11(9)14)3-2-4-10(7)13/h2-4,9,11,13-14H,5-6H2,1H3.
What are the key properties of methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 115033200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).