(2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate

C8H14O4 — CID 177311125

IUPAC(2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(O)C(C)(C)O
InChIInChI=1S/C8H14O4/c1-5-6(9)12-8(4,11)7(2,3)10/h5,10-11H,1H2,2-4H3
InChIKeyZDHXVHCCYUUDMP-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.19
Rot. Bonds3

About (2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate

(2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate (PubChem CID 177311125) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate
PubChem CID177311125
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(C)(O)C(C)(C)O
InChIInChI=1S/C8H14O4/c1-5-6(9)12-8(4,11)7(2,3)10/h5,10-11H,1H2,2-4H3
InChIKeyZDHXVHCCYUUDMP-UHFFFAOYSA-N
XLogP0.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(3-Hydroxy-2,3-dimethylbutan-2-yl) prop-2-enoate
CID 21691610
[1,1,3,3,3-Pentafluoro-2-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl] prop-2-enoate
CID 89172075
(3-Hydroxy-2-methylbutan-2-yl) prop-2-enoate
CID 17814445
[2-Hydroxy-1-(2-hydroxy-2-prop-2-enoyloxypropoxy)propan-2-yl] prop-2-enoate
CID 17819784
(2-Hydroxy-3-methylbutan-2-yl) prop-2-enoate
CID 21267061
(3-Hydroxy-2-methyl-2-prop-2-enoyloxypropyl) prop-2-enoate
CID 22889482
(2-Hydroxy-2-methylbutyl) prop-2-enoate
CID 53822172
2-Carboxyoxyethyl 3-(2-methylbutan-2-ylperoxy)prop-2-enoate
CID 53877058
(3-Hydroxy-3-methylbutan-2-yl) prop-2-enoate
CID 53912450
(2-Hydroxy-2-prop-2-enoyloxypropyl) prop-2-enoate
CID 53976549
[1-(1-Hydroxy-2-methylpropan-2-yl)oxy-2-methylpropan-2-yl] prop-2-enoate
CID 54033587
1,2-Dihydroxypropan-2-yl prop-2-enoate
CID 54077380

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate?
The IUPAC name of (2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate (CID 177311125) is (2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate.
What is the SMILES notation for (2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate?
The canonical SMILES for (2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate is C=CC(=O)OC(C)(O)C(C)(C)O.
What is the InChIKey of (2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate?
The InChIKey is ZDHXVHCCYUUDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5-6(9)12-8(4,11)7(2,3)10/h5,10-11H,1H2,2-4H3.
What are the key properties of (2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate?
(2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate has a molecular weight of 174.20 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate is sourced from PubChem (CID 177311125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).