ethanol;pentalene

C10H12O — CID 174858508

IUPACethanol;pentalene
SMILESC1=CC2=CC=CC2=C1.CCO
InChIInChI=1S/C8H6.C2H6O/c1-3-7-5-2-6-8(7)4-1;1-2-3/h1-6H;3H,2H2,1H3
InChIKeyCQMZPRVKRVQOSI-UHFFFAOYSA-N
MW148.20 g/mol
LogP1.98
Rot. Bonds

About ethanol;pentalene

ethanol;pentalene (PubChem CID 174858508) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is ethanol;pentalene.

Molecular Properties

Compound Nameethanol;pentalene
PubChem CID174858508
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Nameethanol;pentalene
SMILESC1=CC2=CC=CC2=C1.CCO
InChIInChI=1S/C8H6.C2H6O/c1-3-7-5-2-6-8(7)4-1;1-2-3/h1-6H;3H,2H2,1H3
InChIKeyCQMZPRVKRVQOSI-UHFFFAOYSA-N
XLogP1.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethanol;pentalene?
The IUPAC name of ethanol;pentalene (CID 174858508) is ethanol;pentalene.
What is the SMILES notation for ethanol;pentalene?
The canonical SMILES for ethanol;pentalene is C1=CC2=CC=CC2=C1.CCO.
What is the InChIKey of ethanol;pentalene?
The InChIKey is CQMZPRVKRVQOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6.C2H6O/c1-3-7-5-2-6-8(7)4-1;1-2-3/h1-6H;3H,2H2,1H3.
What are the key properties of ethanol;pentalene?
ethanol;pentalene has a molecular weight of 148.20 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;pentalene is sourced from PubChem (CID 174858508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).