buta-1,2-dienyl 3-hydroxypropanoate

C7H10O3 — CID 88813239

IUPACbuta-1,2-dienyl 3-hydroxypropanoate
SMILESCC=C=COC(=O)CCO
InChIInChI=1S/C7H10O3/c1-2-3-6-10-7(9)4-5-8/h2,6,8H,4-5H2,1H3
InChIKeyPQTDOYKGSMZIPD-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.60
Rot. Bonds3

About buta-1,2-dienyl 3-hydroxypropanoate

buta-1,2-dienyl 3-hydroxypropanoate (PubChem CID 88813239) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is buta-1,2-dienyl 3-hydroxypropanoate.

Molecular Properties

Compound Namebuta-1,2-dienyl 3-hydroxypropanoate
PubChem CID88813239
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namebuta-1,2-dienyl 3-hydroxypropanoate
SMILESCC=C=COC(=O)CCO
InChIInChI=1S/C7H10O3/c1-2-3-6-10-7(9)4-5-8/h2,6,8H,4-5H2,1H3
InChIKeyPQTDOYKGSMZIPD-UHFFFAOYSA-N
XLogP0.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,2-dienyl 3-hydroxypropanoate?
The IUPAC name of buta-1,2-dienyl 3-hydroxypropanoate (CID 88813239) is buta-1,2-dienyl 3-hydroxypropanoate.
What is the SMILES notation for buta-1,2-dienyl 3-hydroxypropanoate?
The canonical SMILES for buta-1,2-dienyl 3-hydroxypropanoate is CC=C=COC(=O)CCO.
What is the InChIKey of buta-1,2-dienyl 3-hydroxypropanoate?
The InChIKey is PQTDOYKGSMZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-2-3-6-10-7(9)4-5-8/h2,6,8H,4-5H2,1H3.
What are the key properties of buta-1,2-dienyl 3-hydroxypropanoate?
buta-1,2-dienyl 3-hydroxypropanoate has a molecular weight of 142.15 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2-dienyl 3-hydroxypropanoate is sourced from PubChem (CID 88813239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).