buta-1,3-dienyl 2-hydroxyacetate

C6H8O3 — CID 174778577

IUPACbuta-1,3-dienyl 2-hydroxyacetate
SMILESC=CC=COC(=O)CO
InChIInChI=1S/C6H8O3/c1-2-3-4-9-6(8)5-7/h2-4,7H,1,5H2
InChIKeyVWKLHIRIQITESA-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.22
Rot. Bonds3

About buta-1,3-dienyl 2-hydroxyacetate

buta-1,3-dienyl 2-hydroxyacetate (PubChem CID 174778577) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is buta-1,3-dienyl 2-hydroxyacetate.

Molecular Properties

Compound Namebuta-1,3-dienyl 2-hydroxyacetate
PubChem CID174778577
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namebuta-1,3-dienyl 2-hydroxyacetate
SMILESC=CC=COC(=O)CO
InChIInChI=1S/C6H8O3/c1-2-3-4-9-6(8)5-7/h2-4,7H,1,5H2
InChIKeyVWKLHIRIQITESA-UHFFFAOYSA-N
XLogP0.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1E)-buta-1,3-dienyl] 5-chloropentanoate
CID 172553907
[(1E)-buta-1,3-dienyl] hydrogen carbonate
CID 102018408
buta-1,3-dienyl carbamate
CID 174727921
(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid
CID 141223387
[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate
CID 134872844
[(1E)-buta-1,3-dienyl] 2,3,4,5,6-pentafluorobenzoate
CID 172553918
1-ethenoxybuta-1,3-diene
CID 56983443
4-carboxyoxybuta-1,3-dienyl hydrogen carbonate
CID 87284198
methyl (4Z)-3-methylidenehepta-4,6-dienoate
CID 143290496
[(1E)-buta-1,3-dienyl] 4-iodobenzoate
CID 172553888
bis(2-prop-2-enoyloxyethenyl) butanedioate
CID 175454697
ethenyl 4-(4-ethenoxy-4-oxobut-1-enoxy)but-3-enoate
CID 90822028

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dienyl 2-hydroxyacetate?
The IUPAC name of buta-1,3-dienyl 2-hydroxyacetate (CID 174778577) is buta-1,3-dienyl 2-hydroxyacetate.
What is the SMILES notation for buta-1,3-dienyl 2-hydroxyacetate?
The canonical SMILES for buta-1,3-dienyl 2-hydroxyacetate is C=CC=COC(=O)CO.
What is the InChIKey of buta-1,3-dienyl 2-hydroxyacetate?
The InChIKey is VWKLHIRIQITESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-3-4-9-6(8)5-7/h2-4,7H,1,5H2.
What are the key properties of buta-1,3-dienyl 2-hydroxyacetate?
buta-1,3-dienyl 2-hydroxyacetate has a molecular weight of 128.13 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dienyl 2-hydroxyacetate is sourced from PubChem (CID 174778577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).