2-hydroxy-2-pent-2-enoyloxypropanoic acid

C8H12O5 — CID 151899830

IUPAC2-hydroxy-2-pent-2-enoyloxypropanoic acid
SMILESCCC=CC(=O)OC(C)(O)C(=O)O
InChIInChI=1S/C8H12O5/c1-3-4-5-6(9)13-8(2,12)7(10)11/h4-5,12H,3H2,1-2H3,(H,10,11)
InChIKeySSNJTBCRQMCNPF-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.29
Rot. Bonds4

About 2-hydroxy-2-pent-2-enoyloxypropanoic acid

2-hydroxy-2-pent-2-enoyloxypropanoic acid (PubChem CID 151899830) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-hydroxy-2-pent-2-enoyloxypropanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-pent-2-enoyloxypropanoic acid
PubChem CID151899830
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-hydroxy-2-pent-2-enoyloxypropanoic acid
SMILESCCC=CC(=O)OC(C)(O)C(=O)O
InChIInChI=1S/C8H12O5/c1-3-4-5-6(9)13-8(2,12)7(10)11/h4-5,12H,3H2,1-2H3,(H,10,11)
InChIKeySSNJTBCRQMCNPF-UHFFFAOYSA-N
XLogP0.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.29
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

sodium;hydride;2-hydroxy-2-prop-2-enoyloxypropanoic acid
CID 174879877
2,2-dimethylpropyl pent-2-enoate
CID 141038283
tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542
ethyl (Z)-pent-2-enoate
CID 11332473
acetyl pent-2-enoate
CID 139664955
(E)-pent-2-enoic acid
CID 638122
2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 126513951
(E)-2,2-dimethylhept-4-en-3-one
CID 12757137
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
pent-2-enoic acid;hydrochloride
CID 156883966
tert-butyl 4-iodobut-2-enoate
CID 86037302
(Z)-4-(2,3-dimethylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88826298

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-pent-2-enoyloxypropanoic acid?
The IUPAC name of 2-hydroxy-2-pent-2-enoyloxypropanoic acid (CID 151899830) is 2-hydroxy-2-pent-2-enoyloxypropanoic acid.
What is the SMILES notation for 2-hydroxy-2-pent-2-enoyloxypropanoic acid?
The canonical SMILES for 2-hydroxy-2-pent-2-enoyloxypropanoic acid is CCC=CC(=O)OC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-pent-2-enoyloxypropanoic acid?
The InChIKey is SSNJTBCRQMCNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-4-5-6(9)13-8(2,12)7(10)11/h4-5,12H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-hydroxy-2-pent-2-enoyloxypropanoic acid?
2-hydroxy-2-pent-2-enoyloxypropanoic acid has a molecular weight of 188.18 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-pent-2-enoyloxypropanoic acid is sourced from PubChem (CID 151899830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).