2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol

C12H16O3 — CID 123987224

IUPAC2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
SMILESCc1c(C)c(O)c(/C=C/CO)c(C)c1O
InChIInChI=1S/C12H16O3/c1-7-8(2)12(15)10(5-4-6-13)9(3)11(7)14/h4-5,13-15H,6H2,1-3H3/b5-4+
InChIKeyZTQJSZOJFNLNTG-SNAWJCMRSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds2

About 2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol

2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol (PubChem CID 123987224) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
PubChem CID123987224
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
SMILESCc1c(C)c(O)c(/C=C/CO)c(C)c1O
InChIInChI=1S/C12H16O3/c1-7-8(2)12(15)10(5-4-6-13)9(3)11(7)14/h4-5,13-15H,6H2,1-3H3/b5-4+
InChIKeyZTQJSZOJFNLNTG-SNAWJCMRSA-N
XLogP2.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The IUPAC name of 2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol (CID 123987224) is 2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol.
What is the SMILES notation for 2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The canonical SMILES for 2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol is Cc1c(C)c(O)c(/C=C/CO)c(C)c1O.
What is the InChIKey of 2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The InChIKey is ZTQJSZOJFNLNTG-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-8(2)12(15)10(5-4-6-13)9(3)11(7)14/h4-5,13-15H,6H2,1-3H3/b5-4+.
What are the key properties of 2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol has a molecular weight of 208.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-hydroxyprop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol is sourced from PubChem (CID 123987224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).