1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol

C9H12O3 — CID 69191149

IUPAC1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol
SMILESC=CCC1(O)C=CC=C(O)C1O
InChIInChI=1S/C9H12O3/c1-2-5-9(12)6-3-4-7(10)8(9)11/h2-4,6,8,10-12H,1,5H2
InChIKeyLHWUCQDMRZZPBT-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.67
Rot. Bonds2

About 1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol

1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol (PubChem CID 69191149) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol.

Molecular Properties

Compound Name1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol
PubChem CID69191149
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol
SMILESC=CCC1(O)C=CC=C(O)C1O
InChIInChI=1S/C9H12O3/c1-2-5-9(12)6-3-4-7(10)8(9)11/h2-4,6,8,10-12H,1,5H2
InChIKeyLHWUCQDMRZZPBT-UHFFFAOYSA-N
XLogP0.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol?
The IUPAC name of 1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol (CID 69191149) is 1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol.
What is the SMILES notation for 1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol?
The canonical SMILES for 1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol is C=CCC1(O)C=CC=C(O)C1O.
What is the InChIKey of 1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol?
The InChIKey is LHWUCQDMRZZPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-5-9(12)6-3-4-7(10)8(9)11/h2-4,6,8,10-12H,1,5H2.
What are the key properties of 1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol?
1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol has a molecular weight of 168.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylcyclohexa-3,5-diene-1,2,3-triol is sourced from PubChem (CID 69191149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).