buta-1,2-dienyl acetate;hydrate

C6H10O3 — CID 174992593

IUPACbuta-1,2-dienyl acetate;hydrate
SMILESCC=C=COC(C)=O.O
InChIInChI=1S/C6H8O2.H2O/c1-3-4-5-8-6(2)7;/h3,5H,1-2H3;1H2
InChIKeyKWVIEOFCUDHUMV-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.41
Rot. Bonds1

About buta-1,2-dienyl acetate;hydrate

buta-1,2-dienyl acetate;hydrate (PubChem CID 174992593) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is buta-1,2-dienyl acetate;hydrate.

Molecular Properties

Compound Namebuta-1,2-dienyl acetate;hydrate
PubChem CID174992593
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Namebuta-1,2-dienyl acetate;hydrate
SMILESCC=C=COC(C)=O.O
InChIInChI=1S/C6H8O2.H2O/c1-3-4-5-8-6(2)7;/h3,5H,1-2H3;1H2
InChIKeyKWVIEOFCUDHUMV-UHFFFAOYSA-N
XLogP0.41
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.41
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

ethenyl acetate;oxalonitrile
CID 174923759
6-acetyloxyhexa-4,5-dienoic acid
CID 174522302
formyl acetate;trihydrate
CID 174475141
ethenyl acetate
CID 7904
tetradeca-1,2-dienyl acetate
CID 145409573
ethenyl acetate;methoxyethene
CID 18921270
ethanol;ethenyl acetate
CID 87099759
[(E)-prop-1-enyl] acetate
CID 637917
acetonitrile;azane;formyl acetate
CID 174795258
ethene;ethenyl acetate;hydrofluoride
CID 158693082
acetyl hexa-3,4-dienoate
CID 57110655
ethenyl acetate;formic acid
CID 175608061

Frequently Asked Questions

What is the IUPAC name of buta-1,2-dienyl acetate;hydrate?
The IUPAC name of buta-1,2-dienyl acetate;hydrate (CID 174992593) is buta-1,2-dienyl acetate;hydrate.
What is the SMILES notation for buta-1,2-dienyl acetate;hydrate?
The canonical SMILES for buta-1,2-dienyl acetate;hydrate is CC=C=COC(C)=O.O.
What is the InChIKey of buta-1,2-dienyl acetate;hydrate?
The InChIKey is KWVIEOFCUDHUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.H2O/c1-3-4-5-8-6(2)7;/h3,5H,1-2H3;1H2.
What are the key properties of buta-1,2-dienyl acetate;hydrate?
buta-1,2-dienyl acetate;hydrate has a molecular weight of 130.14 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2-dienyl acetate;hydrate is sourced from PubChem (CID 174992593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).