ethane-1,2-diol;pentalene

C10H12O2 — CID 87106064

IUPACethane-1,2-diol;pentalene
SMILESC1=CC2=CC=CC2=C1.OCCO
InChIInChI=1S/C8H6.C2H6O2/c1-3-7-5-2-6-8(7)4-1;3-1-2-4/h1-6H;3-4H,1-2H2
InChIKeyMGNHLIJRPUPEIY-UHFFFAOYSA-N
MW164.20 g/mol
LogP0.95
Rot. Bonds1

About ethane-1,2-diol;pentalene

ethane-1,2-diol;pentalene (PubChem CID 87106064) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is ethane-1,2-diol;pentalene.

Molecular Properties

Compound Nameethane-1,2-diol;pentalene
PubChem CID87106064
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Nameethane-1,2-diol;pentalene
SMILESC1=CC2=CC=CC2=C1.OCCO
InChIInChI=1S/C8H6.C2H6O2/c1-3-7-5-2-6-8(7)4-1;3-1-2-4/h1-6H;3-4H,1-2H2
InChIKeyMGNHLIJRPUPEIY-UHFFFAOYSA-N
XLogP0.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;pentalene?
The IUPAC name of ethane-1,2-diol;pentalene (CID 87106064) is ethane-1,2-diol;pentalene.
What is the SMILES notation for ethane-1,2-diol;pentalene?
The canonical SMILES for ethane-1,2-diol;pentalene is C1=CC2=CC=CC2=C1.OCCO.
What is the InChIKey of ethane-1,2-diol;pentalene?
The InChIKey is MGNHLIJRPUPEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.C2H6O2/c1-3-7-5-2-6-8(7)4-1;3-1-2-4/h1-6H;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;pentalene?
ethane-1,2-diol;pentalene has a molecular weight of 164.20 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;pentalene is sourced from PubChem (CID 87106064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).