acetic acid;decahydrate

C12H44O22 — CID 163997764

IUPACacetic acid;decahydrate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/6C2H4O2.10H2O/c6*1-2(3)4;;;;;;;;;;/h6*1H3,(H,3,4);10*1H2
InChIKeyUGFGZIYGPSXDOP-UHFFFAOYSA-N
MW540.46 g/mol
LogP-7.70
Rot. Bonds

About acetic acid;decahydrate

acetic acid;decahydrate (PubChem CID 163997764) has the molecular formula C12H44O22 and a molecular weight of 540.46 g/mol. Its IUPAC name is acetic acid;decahydrate.

Molecular Properties

Compound Nameacetic acid;decahydrate
PubChem CID163997764
Molecular FormulaC12H44O22
Molecular Weight540.46 g/mol
Exact Mass540.23
IUPAC Nameacetic acid;decahydrate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/6C2H4O2.10H2O/c6*1-2(3)4;;;;;;;;;;/h6*1H3,(H,3,4);10*1H2
InChIKeyUGFGZIYGPSXDOP-UHFFFAOYSA-N
XLogP-7.70
TPSA538.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 5-7.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 88815533
acetic acid;zinc;trihydrate
CID 173017451
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CID 171714614
CID 173007307
CID 173007307
acetic acid;terbium;dihydrate
CID 133188352
acetic acid;copper;tetrahydrate
CID 174987163
acetic acid;copper;dihydrate
CID 172826856
acetic acid;dysprosium;pentahydrate
CID 156775082

Frequently Asked Questions

What is the IUPAC name of acetic acid;decahydrate?
The IUPAC name of acetic acid;decahydrate (CID 163997764) is acetic acid;decahydrate.
What is the SMILES notation for acetic acid;decahydrate?
The canonical SMILES for acetic acid;decahydrate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of acetic acid;decahydrate?
The InChIKey is UGFGZIYGPSXDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/6C2H4O2.10H2O/c6*1-2(3)4;;;;;;;;;;/h6*1H3,(H,3,4);10*1H2.
What are the key properties of acetic acid;decahydrate?
acetic acid;decahydrate has a molecular weight of 540.46 g/mol, XLogP of -7.70, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;decahydrate is sourced from PubChem (CID 163997764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).