3-hexa-1,3-dienylbenzene-1,2-diol

C12H14O2 — CID 139623398

IUPAC3-hexa-1,3-dienylbenzene-1,2-diol
SMILESCCC=CC=Cc1cccc(O)c1O
InChIInChI=1S/C12H14O2/c1-2-3-4-5-7-10-8-6-9-11(13)12(10)14/h3-9,13-14H,2H2,1H3
InChIKeyQQPIDNJPLUGQGM-UHFFFAOYSA-N
MW190.24 g/mol
LogP3.08
Rot. Bonds3

About 3-hexa-1,3-dienylbenzene-1,2-diol

3-hexa-1,3-dienylbenzene-1,2-diol (PubChem CID 139623398) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-hexa-1,3-dienylbenzene-1,2-diol.

Molecular Properties

Compound Name3-hexa-1,3-dienylbenzene-1,2-diol
PubChem CID139623398
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-hexa-1,3-dienylbenzene-1,2-diol
SMILESCCC=CC=Cc1cccc(O)c1O
InChIInChI=1S/C12H14O2/c1-2-3-4-5-7-10-8-6-9-11(13)12(10)14/h3-9,13-14H,2H2,1H3
InChIKeyQQPIDNJPLUGQGM-UHFFFAOYSA-N
XLogP3.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexa-1,3-dienylbenzene-1,2-diol?
The IUPAC name of 3-hexa-1,3-dienylbenzene-1,2-diol (CID 139623398) is 3-hexa-1,3-dienylbenzene-1,2-diol.
What is the SMILES notation for 3-hexa-1,3-dienylbenzene-1,2-diol?
The canonical SMILES for 3-hexa-1,3-dienylbenzene-1,2-diol is CCC=CC=Cc1cccc(O)c1O.
What is the InChIKey of 3-hexa-1,3-dienylbenzene-1,2-diol?
The InChIKey is QQPIDNJPLUGQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-3-4-5-7-10-8-6-9-11(13)12(10)14/h3-9,13-14H,2H2,1H3.
What are the key properties of 3-hexa-1,3-dienylbenzene-1,2-diol?
3-hexa-1,3-dienylbenzene-1,2-diol has a molecular weight of 190.24 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexa-1,3-dienylbenzene-1,2-diol is sourced from PubChem (CID 139623398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).