1-hydroxypropan-2-yl 3-methylbut-2-enoate

C8H14O3 — CID 131212107

IUPAC1-hydroxypropan-2-yl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(C)CO
InChIInChI=1S/C8H14O3/c1-6(2)4-8(10)11-7(3)5-9/h4,7,9H,5H2,1-3H3
InChIKeyWYIVSLWGOZZBTC-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds3

About 1-hydroxypropan-2-yl 3-methylbut-2-enoate

1-hydroxypropan-2-yl 3-methylbut-2-enoate (PubChem CID 131212107) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl 3-methylbut-2-enoate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl 3-methylbut-2-enoate
PubChem CID131212107
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-hydroxypropan-2-yl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC(C)CO
InChIInChI=1S/C8H14O3/c1-6(2)4-8(10)11-7(3)5-9/h4,7,9H,5H2,1-3H3
InChIKeyWYIVSLWGOZZBTC-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dihydroxypropan-2-yl 3-methylbut-2-enoate
CID 140993804
bis(1-hydroxypropan-2-yl) carbonate
CID 87589930
(1-hydroxy-2-methylhexyl) 3-methylbut-2-enoate
CID 141323242
[1-hydroxy-3-(3-methylbut-2-enoyloxy)propan-2-yl] 3-methylbutanoate
CID 85194769
[(2R)-1-hydroxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 167060953
1-hydroxypropan-2-yl 2-bromo-2-hydroxyacetate
CID 3023842
1-hydroxyoctadecyl 3-methylbut-2-enoate
CID 141226379
4,4-dimethylpent-1-en-3-yl 3-methylbut-2-enoate
CID 10750404
2-[2-[(Z)-3-aminobut-2-enoyl]oxypropoxy]propyl (Z)-3-aminobut-2-enoate
CID 101276428
hexadecan-4-yl 3-methylbut-2-enoate
CID 558170
silyl 3-methylbut-2-enoate
CID 172808710
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yl 3-methylbut-2-enoate?
The IUPAC name of 1-hydroxypropan-2-yl 3-methylbut-2-enoate (CID 131212107) is 1-hydroxypropan-2-yl 3-methylbut-2-enoate.
What is the SMILES notation for 1-hydroxypropan-2-yl 3-methylbut-2-enoate?
The canonical SMILES for 1-hydroxypropan-2-yl 3-methylbut-2-enoate is CC(C)=CC(=O)OC(C)CO.
What is the InChIKey of 1-hydroxypropan-2-yl 3-methylbut-2-enoate?
The InChIKey is WYIVSLWGOZZBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(2)4-8(10)11-7(3)5-9/h4,7,9H,5H2,1-3H3.
What are the key properties of 1-hydroxypropan-2-yl 3-methylbut-2-enoate?
1-hydroxypropan-2-yl 3-methylbut-2-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl 3-methylbut-2-enoate is sourced from PubChem (CID 131212107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).