cyclohexa-1,3-dien-1-yloxymethanetriol

C7H10O4 — CID 163632637

IUPACcyclohexa-1,3-dien-1-yloxymethanetriol
SMILESOC(O)(O)OC1=CC=CCC1
InChIInChI=1S/C7H10O4/c8-7(9,10)11-6-4-2-1-3-5-6/h1-2,4,8-10H,3,5H2
InChIKeyHXLKVTMBKQKODP-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.17
Rot. Bonds2

About cyclohexa-1,3-dien-1-yloxymethanetriol

cyclohexa-1,3-dien-1-yloxymethanetriol (PubChem CID 163632637) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yloxymethanetriol.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yloxymethanetriol
PubChem CID163632637
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namecyclohexa-1,3-dien-1-yloxymethanetriol
SMILESOC(O)(O)OC1=CC=CCC1
InChIInChI=1S/C7H10O4/c8-7(9,10)11-6-4-2-1-3-5-6/h1-2,4,8-10H,3,5H2
InChIKeyHXLKVTMBKQKODP-UHFFFAOYSA-N
XLogP-0.17
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yloxymethanetriol?
The IUPAC name of cyclohexa-1,3-dien-1-yloxymethanetriol (CID 163632637) is cyclohexa-1,3-dien-1-yloxymethanetriol.
What is the SMILES notation for cyclohexa-1,3-dien-1-yloxymethanetriol?
The canonical SMILES for cyclohexa-1,3-dien-1-yloxymethanetriol is OC(O)(O)OC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yloxymethanetriol?
The InChIKey is HXLKVTMBKQKODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c8-7(9,10)11-6-4-2-1-3-5-6/h1-2,4,8-10H,3,5H2.
What are the key properties of cyclohexa-1,3-dien-1-yloxymethanetriol?
cyclohexa-1,3-dien-1-yloxymethanetriol has a molecular weight of 158.15 g/mol, XLogP of -0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yloxymethanetriol is sourced from PubChem (CID 163632637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).