4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol

C9H12O4 — CID 118913610

IUPAC4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol
SMILESC=CCC1(O)C=C(O)C(O)=CC1O
InChIInChI=1S/C9H12O4/c1-2-3-9(13)5-7(11)6(10)4-8(9)12/h2,4-5,8,10-13H,1,3H2
InChIKeyVKCQPILHGGZWOX-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.55
Rot. Bonds2

About 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol

4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol (PubChem CID 118913610) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol.

Molecular Properties

Compound Name4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol
PubChem CID118913610
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol
SMILESC=CCC1(O)C=C(O)C(O)=CC1O
InChIInChI=1S/C9H12O4/c1-2-3-9(13)5-7(11)6(10)4-8(9)12/h2,4-5,8,10-13H,1,3H2
InChIKeyVKCQPILHGGZWOX-UHFFFAOYSA-N
XLogP0.55
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol?
The IUPAC name of 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol (CID 118913610) is 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol.
What is the SMILES notation for 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol?
The canonical SMILES for 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol is C=CCC1(O)C=C(O)C(O)=CC1O.
What is the InChIKey of 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol?
The InChIKey is VKCQPILHGGZWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-3-9(13)5-7(11)6(10)4-8(9)12/h2,4-5,8,10-13H,1,3H2.
What are the key properties of 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol?
4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol has a molecular weight of 184.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylcyclohexa-2,6-diene-1,2,4,5-tetrol is sourced from PubChem (CID 118913610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).