4-ethylcyclohepta-2,4,6-triene-1,2-diol

C9H12O2 — CID 142096051

IUPAC4-ethylcyclohepta-2,4,6-triene-1,2-diol
SMILESCCC1=CC=CC(O)C(O)=C1
InChIInChI=1S/C9H12O2/c1-2-7-4-3-5-8(10)9(11)6-7/h3-6,8,10-11H,2H2,1H3
InChIKeyZJOQVCJEHYGSCS-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.70
Rot. Bonds1

About 4-ethylcyclohepta-2,4,6-triene-1,2-diol

4-ethylcyclohepta-2,4,6-triene-1,2-diol (PubChem CID 142096051) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-ethylcyclohepta-2,4,6-triene-1,2-diol.

Molecular Properties

Compound Name4-ethylcyclohepta-2,4,6-triene-1,2-diol
PubChem CID142096051
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-ethylcyclohepta-2,4,6-triene-1,2-diol
SMILESCCC1=CC=CC(O)C(O)=C1
InChIInChI=1S/C9H12O2/c1-2-7-4-3-5-8(10)9(11)6-7/h3-6,8,10-11H,2H2,1H3
InChIKeyZJOQVCJEHYGSCS-UHFFFAOYSA-N
XLogP1.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethylcyclohepta-2,4,6-triene-1,2-diol?
The IUPAC name of 4-ethylcyclohepta-2,4,6-triene-1,2-diol (CID 142096051) is 4-ethylcyclohepta-2,4,6-triene-1,2-diol.
What is the SMILES notation for 4-ethylcyclohepta-2,4,6-triene-1,2-diol?
The canonical SMILES for 4-ethylcyclohepta-2,4,6-triene-1,2-diol is CCC1=CC=CC(O)C(O)=C1.
What is the InChIKey of 4-ethylcyclohepta-2,4,6-triene-1,2-diol?
The InChIKey is ZJOQVCJEHYGSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-7-4-3-5-8(10)9(11)6-7/h3-6,8,10-11H,2H2,1H3.
What are the key properties of 4-ethylcyclohepta-2,4,6-triene-1,2-diol?
4-ethylcyclohepta-2,4,6-triene-1,2-diol has a molecular weight of 152.19 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylcyclohepta-2,4,6-triene-1,2-diol is sourced from PubChem (CID 142096051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).