2-methylbuta-1,3-dienyl 2-hydroxypropanoate

C8H12O3 — CID 174994759

IUPAC2-methylbuta-1,3-dienyl 2-hydroxypropanoate
SMILESC=CC(C)=COC(=O)C(C)O
InChIInChI=1S/C8H12O3/c1-4-6(2)5-11-8(10)7(3)9/h4-5,7,9H,1H2,2-3H3
InChIKeyVRVMQJXRKCPYMZ-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.00
Rot. Bonds3

About 2-methylbuta-1,3-dienyl 2-hydroxypropanoate

2-methylbuta-1,3-dienyl 2-hydroxypropanoate (PubChem CID 174994759) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-methylbuta-1,3-dienyl 2-hydroxypropanoate.

Molecular Properties

Compound Name2-methylbuta-1,3-dienyl 2-hydroxypropanoate
PubChem CID174994759
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-methylbuta-1,3-dienyl 2-hydroxypropanoate
SMILESC=CC(C)=COC(=O)C(C)O
InChIInChI=1S/C8H12O3/c1-4-6(2)5-11-8(10)7(3)9/h4-5,7,9H,1H2,2-3H3
InChIKeyVRVMQJXRKCPYMZ-UHFFFAOYSA-N
XLogP1.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.00
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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Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-dienyl 2-hydroxypropanoate?
The IUPAC name of 2-methylbuta-1,3-dienyl 2-hydroxypropanoate (CID 174994759) is 2-methylbuta-1,3-dienyl 2-hydroxypropanoate.
What is the SMILES notation for 2-methylbuta-1,3-dienyl 2-hydroxypropanoate?
The canonical SMILES for 2-methylbuta-1,3-dienyl 2-hydroxypropanoate is C=CC(C)=COC(=O)C(C)O.
What is the InChIKey of 2-methylbuta-1,3-dienyl 2-hydroxypropanoate?
The InChIKey is VRVMQJXRKCPYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4-6(2)5-11-8(10)7(3)9/h4-5,7,9H,1H2,2-3H3.
What are the key properties of 2-methylbuta-1,3-dienyl 2-hydroxypropanoate?
2-methylbuta-1,3-dienyl 2-hydroxypropanoate has a molecular weight of 156.18 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-dienyl 2-hydroxypropanoate is sourced from PubChem (CID 174994759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).