1-hydroxypropyl 2-methylbut-2-enoate

C8H14O3 — CID 174401759

IUPAC1-hydroxypropyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(O)CC
InChIInChI=1S/C8H14O3/c1-4-6(3)8(10)11-7(9)5-2/h4,7,9H,5H2,1-3H3
InChIKeyBQVCWOZWTDLYDT-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.22
Rot. Bonds3

About 1-hydroxypropyl 2-methylbut-2-enoate

1-hydroxypropyl 2-methylbut-2-enoate (PubChem CID 174401759) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-hydroxypropyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name1-hydroxypropyl 2-methylbut-2-enoate
PubChem CID174401759
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-hydroxypropyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(O)CC
InChIInChI=1S/C8H14O3/c1-4-6(3)8(10)11-7(9)5-2/h4,7,9H,5H2,1-3H3
InChIKeyBQVCWOZWTDLYDT-UHFFFAOYSA-N
XLogP1.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl 2-methylbut-2-enoate?
The IUPAC name of 1-hydroxypropyl 2-methylbut-2-enoate (CID 174401759) is 1-hydroxypropyl 2-methylbut-2-enoate.
What is the SMILES notation for 1-hydroxypropyl 2-methylbut-2-enoate?
The canonical SMILES for 1-hydroxypropyl 2-methylbut-2-enoate is CC=C(C)C(=O)OC(O)CC.
What is the InChIKey of 1-hydroxypropyl 2-methylbut-2-enoate?
The InChIKey is BQVCWOZWTDLYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-6(3)8(10)11-7(9)5-2/h4,7,9H,5H2,1-3H3.
What are the key properties of 1-hydroxypropyl 2-methylbut-2-enoate?
1-hydroxypropyl 2-methylbut-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl 2-methylbut-2-enoate is sourced from PubChem (CID 174401759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).