benzene;propan-2-one;hydrate

C9H14O2 — CID 68819625

IUPACbenzene;propan-2-one;hydrate
SMILESCC(C)=O.O.c1ccccc1
InChIInChI=1S/C6H6.C3H6O.H2O/c1-2-4-6-5-3-1;1-3(2)4;/h1-6H;1-2H3;1H2
InChIKeyBZWUXSAUEMDLRU-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.46
Rot. Bonds

About benzene;propan-2-one;hydrate

benzene;propan-2-one;hydrate (PubChem CID 68819625) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is benzene;propan-2-one;hydrate.

Molecular Properties

Compound Namebenzene;propan-2-one;hydrate
PubChem CID68819625
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namebenzene;propan-2-one;hydrate
SMILESCC(C)=O.O.c1ccccc1
InChIInChI=1S/C6H6.C3H6O.H2O/c1-2-4-6-5-3-1;1-3(2)4;/h1-6H;1-2H3;1H2
InChIKeyBZWUXSAUEMDLRU-UHFFFAOYSA-N
XLogP1.46
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzene;propan-2-one;hydrate?
The IUPAC name of benzene;propan-2-one;hydrate (CID 68819625) is benzene;propan-2-one;hydrate.
What is the SMILES notation for benzene;propan-2-one;hydrate?
The canonical SMILES for benzene;propan-2-one;hydrate is CC(C)=O.O.c1ccccc1.
What is the InChIKey of benzene;propan-2-one;hydrate?
The InChIKey is BZWUXSAUEMDLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H6O.H2O/c1-2-4-6-5-3-1;1-3(2)4;/h1-6H;1-2H3;1H2.
What are the key properties of benzene;propan-2-one;hydrate?
benzene;propan-2-one;hydrate has a molecular weight of 154.21 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;propan-2-one;hydrate is sourced from PubChem (CID 68819625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).