methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate

C12H12O4 — CID 121000819

IUPACmethyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=CCc2c(O)ccc(O)c2C1
InChIInChI=1S/C12H12O4/c1-16-12(15)7-2-3-8-9(6-7)11(14)5-4-10(8)13/h2,4-5,13-14H,3,6H2,1H3
InChIKeyBBYKDEDNHWLVAR-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.30
Rot. Bonds1

About methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate

methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate (PubChem CID 121000819) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate
PubChem CID121000819
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=CCc2c(O)ccc(O)c2C1
InChIInChI=1S/C12H12O4/c1-16-12(15)7-2-3-8-9(6-7)11(14)5-4-10(8)13/h2,4-5,13-14H,3,6H2,1H3
InChIKeyBBYKDEDNHWLVAR-UHFFFAOYSA-N
XLogP1.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate (CID 121000819) is methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate is COC(=O)C1=CCc2c(O)ccc(O)c2C1.
What is the InChIKey of methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate?
The InChIKey is BBYKDEDNHWLVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-16-12(15)7-2-3-8-9(6-7)11(14)5-4-10(8)13/h2,4-5,13-14H,3,6H2,1H3.
What are the key properties of methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate?
methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,8-dihydroxy-1,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 121000819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).