prop-1-en-2-yl acetate;hydrate

C5H10O3 — CID 175309612

IUPACprop-1-en-2-yl acetate;hydrate
SMILESC=C(C)OC(C)=O.O
InChIInChI=1S/C5H8O2.H2O/c1-4(2)7-5(3)6;/h1H2,2-3H3;1H2
InChIKeyQPTYDTQGSVLDEU-UHFFFAOYSA-N
MW118.13 g/mol
LogP0.26
Rot. Bonds1

About prop-1-en-2-yl acetate;hydrate

prop-1-en-2-yl acetate;hydrate (PubChem CID 175309612) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is prop-1-en-2-yl acetate;hydrate.

Molecular Properties

Compound Nameprop-1-en-2-yl acetate;hydrate
PubChem CID175309612
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Nameprop-1-en-2-yl acetate;hydrate
SMILESC=C(C)OC(C)=O.O
InChIInChI=1S/C5H8O2.H2O/c1-4(2)7-5(3)6;/h1H2,2-3H3;1H2
InChIKeyQPTYDTQGSVLDEU-UHFFFAOYSA-N
XLogP0.26
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methanol;prop-1-en-2-yl acetate
CID 87442615
prop-1-en-2-yl acetate;1,1,2,2-tetrachloroethene
CID 22272138
acetyl acetate;zinc;dihydrate
CID 174593639
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676
2-methylprop-2-enoic acid;2-prop-1-en-2-yloxyprop-1-ene
CID 87378028
acetyl acetate;chromium(2+)
CID 19978523
acetyl acetate;hydrochloride
CID 87138027
CID 160689228
CID 160689228
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947
aluminum;acetyl acetate;trichloride
CID 86584360
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl acetate;carbanide;gold
CID 87857087

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl acetate;hydrate?
The IUPAC name of prop-1-en-2-yl acetate;hydrate (CID 175309612) is prop-1-en-2-yl acetate;hydrate.
What is the SMILES notation for prop-1-en-2-yl acetate;hydrate?
The canonical SMILES for prop-1-en-2-yl acetate;hydrate is C=C(C)OC(C)=O.O.
What is the InChIKey of prop-1-en-2-yl acetate;hydrate?
The InChIKey is QPTYDTQGSVLDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.H2O/c1-4(2)7-5(3)6;/h1H2,2-3H3;1H2.
What are the key properties of prop-1-en-2-yl acetate;hydrate?
prop-1-en-2-yl acetate;hydrate has a molecular weight of 118.13 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl acetate;hydrate is sourced from PubChem (CID 175309612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).