acetic acid;toluene;hydrate

C9H14O3 — CID 158738724

IUPACacetic acid;toluene;hydrate
SMILESCC(=O)O.Cc1ccccc1.O
InChIInChI=1S/C7H8.C2H4O2.H2O/c1-7-5-3-2-4-6-7;1-2(3)4;/h2-6H,1H3;1H3,(H,3,4);1H2
InChIKeyXDJFGBKYJNFEHK-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds

About acetic acid;toluene;hydrate

acetic acid;toluene;hydrate (PubChem CID 158738724) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is acetic acid;toluene;hydrate.

Molecular Properties

Compound Nameacetic acid;toluene;hydrate
PubChem CID158738724
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameacetic acid;toluene;hydrate
SMILESCC(=O)O.Cc1ccccc1.O
InChIInChI=1S/C7H8.C2H4O2.H2O/c1-7-5-3-2-4-6-7;1-2(3)4;/h2-6H,1H3;1H3,(H,3,4);1H2
InChIKeyXDJFGBKYJNFEHK-UHFFFAOYSA-N
XLogP1.26
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetic acid;toluene;hydrate?
The IUPAC name of acetic acid;toluene;hydrate (CID 158738724) is acetic acid;toluene;hydrate.
What is the SMILES notation for acetic acid;toluene;hydrate?
The canonical SMILES for acetic acid;toluene;hydrate is CC(=O)O.Cc1ccccc1.O.
What is the InChIKey of acetic acid;toluene;hydrate?
The InChIKey is XDJFGBKYJNFEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C2H4O2.H2O/c1-7-5-3-2-4-6-7;1-2(3)4;/h2-6H,1H3;1H3,(H,3,4);1H2.
What are the key properties of acetic acid;toluene;hydrate?
acetic acid;toluene;hydrate has a molecular weight of 170.21 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;toluene;hydrate is sourced from PubChem (CID 158738724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).