acetic acid

C50H100O50 — CID 158444727

IUPACacetic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/25C2H4O2/c25*1-2(3)4/h25*1H3,(H,3,4)
InChIKeyHDGFEPUFTXSHRY-UHFFFAOYSA-N
MW1501.30 g/mol
LogP2.27
Rot. Bonds

About acetic acid

acetic acid (PubChem CID 158444727) has the molecular formula C50H100O50 and a molecular weight of 1501.30 g/mol. Its IUPAC name is acetic acid.

Molecular Properties

Compound Nameacetic acid
PubChem CID158444727
Molecular FormulaC50H100O50
Molecular Weight1501.30 g/mol
Exact Mass1500.53
IUPAC Nameacetic acid
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/25C2H4O2/c25*1-2(3)4/h25*1H3,(H,3,4)
InChIKeyHDGFEPUFTXSHRY-UHFFFAOYSA-N
XLogP2.27
TPSA932.50 Ų
H-Bond Donors25
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.30
LogP ≤ 52.27
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1025

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Related Compounds

Tin(II)acetate
CID 87063833
acetic acid;cadmium
CID 2514
acetic acid;azane
CID 173340275
acetic acid;carbonic acid
CID 157418112
acetic acid;decahydrate
CID 163997764
acetic acid;stibane
CID 173054099
acetic acid;methanol
CID 173388753
acetic acid;ethane
CID 173226324
acetic acid;ethane
CID 173070051
acetic acid;cobalt
CID 54602348
acetic acid;nickel(2+)
CID 22169473
acetic acid;tris(yttrium)
CID 59994727

Frequently Asked Questions

What is the IUPAC name of acetic acid?
The IUPAC name of acetic acid (CID 158444727) is acetic acid.
What is the SMILES notation for acetic acid?
The canonical SMILES for acetic acid is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid?
The InChIKey is HDGFEPUFTXSHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/25C2H4O2/c25*1-2(3)4/h25*1H3,(H,3,4).
What are the key properties of acetic acid?
acetic acid has a molecular weight of 1501.30 g/mol, XLogP of 2.27, 0 rotatable bonds, 25 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid is sourced from PubChem (CID 158444727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).