4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol

C13H14O4 — CID 88934199

IUPAC4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol
SMILESCC1=CC=C(c2c(O)cc(O)c(O)c2O)CC1
InChIInChI=1S/C13H14O4/c1-7-2-4-8(5-3-7)11-9(14)6-10(15)12(16)13(11)17/h2,4,6,14-17H,3,5H2,1H3
InChIKeyLYSWJXIUDKOUKN-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.63
Rot. Bonds1

About 4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol

4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol (PubChem CID 88934199) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol.

Molecular Properties

Compound Name4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol
PubChem CID88934199
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol
SMILESCC1=CC=C(c2c(O)cc(O)c(O)c2O)CC1
InChIInChI=1S/C13H14O4/c1-7-2-4-8(5-3-7)11-9(14)6-10(15)12(16)13(11)17/h2,4,6,14-17H,3,5H2,1H3
InChIKeyLYSWJXIUDKOUKN-UHFFFAOYSA-N
XLogP2.63
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol?
The IUPAC name of 4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol (CID 88934199) is 4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol.
What is the SMILES notation for 4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol?
The canonical SMILES for 4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol is CC1=CC=C(c2c(O)cc(O)c(O)c2O)CC1.
What is the InChIKey of 4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol?
The InChIKey is LYSWJXIUDKOUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-7-2-4-8(5-3-7)11-9(14)6-10(15)12(16)13(11)17/h2,4,6,14-17H,3,5H2,1H3.
What are the key properties of 4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol?
4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol has a molecular weight of 234.25 g/mol, XLogP of 2.63, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexa-1,3-dien-1-yl)benzene-1,2,3,5-tetrol is sourced from PubChem (CID 88934199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).