acetic acid;1-phenylethanone

C10H12O3 — CID 159392478

IUPACacetic acid;1-phenylethanone
SMILESCC(=O)O.CC(=O)c1ccccc1
InChIInChI=1S/C8H8O.C2H4O2/c1-7(9)8-5-3-2-4-6-8;1-2(3)4/h2-6H,1H3;1H3,(H,3,4)
InChIKeyLMHHWMDDYJVICX-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.98
Rot. Bonds1

About acetic acid;1-phenylethanone

acetic acid;1-phenylethanone (PubChem CID 159392478) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is acetic acid;1-phenylethanone.

Molecular Properties

Compound Nameacetic acid;1-phenylethanone
PubChem CID159392478
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Nameacetic acid;1-phenylethanone
SMILESCC(=O)O.CC(=O)c1ccccc1
InChIInChI=1S/C8H8O.C2H4O2/c1-7(9)8-5-3-2-4-6-8;1-2(3)4/h2-6H,1H3;1H3,(H,3,4)
InChIKeyLMHHWMDDYJVICX-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze acetic acid;1-phenylethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
potassium 1-phenylethanone
CID 19980201
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
CID 22025249
CID 22025249
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
ethane;2-methylpropan-2-ol;1-phenylethanone
CID 91393199

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-phenylethanone?
The IUPAC name of acetic acid;1-phenylethanone (CID 159392478) is acetic acid;1-phenylethanone.
What is the SMILES notation for acetic acid;1-phenylethanone?
The canonical SMILES for acetic acid;1-phenylethanone is CC(=O)O.CC(=O)c1ccccc1.
What is the InChIKey of acetic acid;1-phenylethanone?
The InChIKey is LMHHWMDDYJVICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C2H4O2/c1-7(9)8-5-3-2-4-6-8;1-2(3)4/h2-6H,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-phenylethanone?
acetic acid;1-phenylethanone has a molecular weight of 180.20 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-phenylethanone is sourced from PubChem (CID 159392478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).