acetic acid;2-methylnaphthalene-1,4-diol

C13H14O4 — CID 57358360

IUPACacetic acid;2-methylnaphthalene-1,4-diol
SMILESCC(=O)O.Cc1cc(O)c2ccccc2c1O
InChIInChI=1S/C11H10O2.C2H4O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-2(3)4/h2-6,12-13H,1H3;1H3,(H,3,4)
InChIKeyHXCMGUXRBKICAV-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.65
Rot. Bonds

About acetic acid;2-methylnaphthalene-1,4-diol

acetic acid;2-methylnaphthalene-1,4-diol (PubChem CID 57358360) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is acetic acid;2-methylnaphthalene-1,4-diol.

Molecular Properties

Compound Nameacetic acid;2-methylnaphthalene-1,4-diol
PubChem CID57358360
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameacetic acid;2-methylnaphthalene-1,4-diol
SMILESCC(=O)O.Cc1cc(O)c2ccccc2c1O
InChIInChI=1S/C11H10O2.C2H4O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-2(3)4/h2-6,12-13H,1H3;1H3,(H,3,4)
InChIKeyHXCMGUXRBKICAV-UHFFFAOYSA-N
XLogP2.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;phenanthrene-9,10-diol
CID 71435568
3,4-dimethylnaphthalen-1-ol
CID 15915434
2,6-dimethylnaphthalene-1,4-diol
CID 121008161
3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid
CID 102396278
2-ethylnaphthalene-1,4-diol
CID 13077288
3-methyl-4-propan-2-ylnaphthalen-1-ol
CID 163727490
(1,4-dihydroxynaphthalen-2-yl)-phenylmethanone
CID 11277063
ethyl (E)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanylbut-2-enoate
CID 5358773
2-[(2,6-dimethylphenoxy)-phenylphosphoryl]naphthalene-1,4-diol
CID 175418341
3-methyl-4-phenylmethoxynaphthalen-1-ol
CID 12051652
disodium;(4-hydroxy-2-methylnaphthalen-1-yl) phosphate
CID 70120911
carbonic acid;2,3,5-trimethylbenzene-1,4-diol
CID 174747915

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methylnaphthalene-1,4-diol?
The IUPAC name of acetic acid;2-methylnaphthalene-1,4-diol (CID 57358360) is acetic acid;2-methylnaphthalene-1,4-diol.
What is the SMILES notation for acetic acid;2-methylnaphthalene-1,4-diol?
The canonical SMILES for acetic acid;2-methylnaphthalene-1,4-diol is CC(=O)O.Cc1cc(O)c2ccccc2c1O.
What is the InChIKey of acetic acid;2-methylnaphthalene-1,4-diol?
The InChIKey is HXCMGUXRBKICAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2.C2H4O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;1-2(3)4/h2-6,12-13H,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-methylnaphthalene-1,4-diol?
acetic acid;2-methylnaphthalene-1,4-diol has a molecular weight of 234.25 g/mol, XLogP of 2.65, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methylnaphthalene-1,4-diol is sourced from PubChem (CID 57358360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).