acetic acid;benzene

C8H10O2 — CID 22229412

IUPACacetic acid;benzene
SMILESCC(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C2H4O2/c1-2-4-6-5-3-1;1-2(3)4/h1-6H;1H3,(H,3,4)
InChIKeyBYNPVFHVZRNRQD-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.78
Rot. Bonds

About acetic acid;benzene

acetic acid;benzene (PubChem CID 22229412) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is acetic acid;benzene.

Molecular Properties

Compound Nameacetic acid;benzene
PubChem CID22229412
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Nameacetic acid;benzene
SMILESCC(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C2H4O2/c1-2-4-6-5-3-1;1-2(3)4/h1-6H;1H3,(H,3,4)
InChIKeyBYNPVFHVZRNRQD-UHFFFAOYSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene?
The IUPAC name of acetic acid;benzene (CID 22229412) is acetic acid;benzene.
What is the SMILES notation for acetic acid;benzene?
The canonical SMILES for acetic acid;benzene is CC(=O)O.c1ccccc1.
What is the InChIKey of acetic acid;benzene?
The InChIKey is BYNPVFHVZRNRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H4O2/c1-2-4-6-5-3-1;1-2(3)4/h1-6H;1H3,(H,3,4).
What are the key properties of acetic acid;benzene?
acetic acid;benzene has a molecular weight of 138.17 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene is sourced from PubChem (CID 22229412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).