1-hydroxyprop-2-enyl hydrogen carbonate

C4H6O4 — CID 87136419

IUPAC1-hydroxyprop-2-enyl hydrogen carbonate
SMILESC=CC(O)OC(=O)O
InChIInChI=1S/C4H6O4/c1-2-3(5)8-4(6)7/h2-3,5H,1H2,(H,6,7)
InChIKeyFKVUZMRLKNGTOB-UHFFFAOYSA-N
MW118.09 g/mol
LogP0.19
Rot. Bonds2

About 1-hydroxyprop-2-enyl hydrogen carbonate

1-hydroxyprop-2-enyl hydrogen carbonate (PubChem CID 87136419) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is 1-hydroxyprop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name1-hydroxyprop-2-enyl hydrogen carbonate
PubChem CID87136419
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name1-hydroxyprop-2-enyl hydrogen carbonate
SMILESC=CC(O)OC(=O)O
InChIInChI=1S/C4H6O4/c1-2-3(5)8-4(6)7/h2-3,5H,1H2,(H,6,7)
InChIKeyFKVUZMRLKNGTOB-UHFFFAOYSA-N
XLogP0.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate
CID 87098165
2-(1-hydroxyprop-2-enoxy)but-3-enoic acid
CID 87617356
4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid
CID 87902369
1-(1-hydroxyprop-2-enoxy)prop-2-en-1-ol
CID 22251489
5-carboxyoxyocta-1,7-dien-4-yl hydrogen carbonate
CID 118472254
hydroxy-(1-hydroxyprop-2-enoxy)-oxophosphanium
CID 87157731
propan-2-yl (2R,3R)-2-amino-3-hydroxypent-4-enoate
CID 11644004
2-formylbut-3-enoic acid
CID 87992568
(1-hydroxy-2-methylpropyl) hydrogen carbonate
CID 141230497
carbonic acid;ethene;propan-2-yl hydrogen carbonate
CID 175300658
1-ethenylperoxyprop-2-en-1-ol
CID 88593785
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyprop-2-enyl hydrogen carbonate?
The IUPAC name of 1-hydroxyprop-2-enyl hydrogen carbonate (CID 87136419) is 1-hydroxyprop-2-enyl hydrogen carbonate.
What is the SMILES notation for 1-hydroxyprop-2-enyl hydrogen carbonate?
The canonical SMILES for 1-hydroxyprop-2-enyl hydrogen carbonate is C=CC(O)OC(=O)O.
What is the InChIKey of 1-hydroxyprop-2-enyl hydrogen carbonate?
The InChIKey is FKVUZMRLKNGTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4/c1-2-3(5)8-4(6)7/h2-3,5H,1H2,(H,6,7).
What are the key properties of 1-hydroxyprop-2-enyl hydrogen carbonate?
1-hydroxyprop-2-enyl hydrogen carbonate has a molecular weight of 118.09 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyprop-2-enyl hydrogen carbonate is sourced from PubChem (CID 87136419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).