3,3-dihydroxypropyl hydrogen carbonate

C4H8O5 — CID 123387402

IUPAC3,3-dihydroxypropyl hydrogen carbonate
SMILESO=C(O)OCCC(O)O
InChIInChI=1S/C4H8O5/c5-3(6)1-2-9-4(7)8/h3,5-6H,1-2H2,(H,7,8)
InChIKeyYDPFSVRXHMREDY-UHFFFAOYSA-N
MW136.10 g/mol
LogP-0.62
Rot. Bonds3

About 3,3-dihydroxypropyl hydrogen carbonate

3,3-dihydroxypropyl hydrogen carbonate (PubChem CID 123387402) has the molecular formula C4H8O5 and a molecular weight of 136.10 g/mol. Its IUPAC name is 3,3-dihydroxypropyl hydrogen carbonate.

Molecular Properties

Compound Name3,3-dihydroxypropyl hydrogen carbonate
PubChem CID123387402
Molecular FormulaC4H8O5
Molecular Weight136.10 g/mol
Exact Mass136.04
IUPAC Name3,3-dihydroxypropyl hydrogen carbonate
SMILESO=C(O)OCCC(O)O
InChIInChI=1S/C4H8O5/c5-3(6)1-2-9-4(7)8/h3,5-6H,1-2H2,(H,7,8)
InChIKeyYDPFSVRXHMREDY-UHFFFAOYSA-N
XLogP-0.62
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3,4-dihydroxybutyl] hydrogen carbonate
CID 89400278
3-ethoxypentyl hydrogen carbonate
CID 139923320
3,3-dihydroxypropyl (2R)-2-amino-3-sulfanylpropanoate
CID 57042627
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
3-ethoxyoctyl hydrogen carbonate
CID 139923205
bis(4,4-dihydroxybutyl) oxalate
CID 141373541
carbonic acid;5-carboxyoxypentyl hydrogen carbonate
CID 87376927
[3,3-dihydroxypropoxy(hydroxy)phosphoryl]formic acid
CID 54394591
3,3-dihydroxypropyl octanoate
CID 57097906
3-(2-butoxyethoxy)butyl hydrogen carbonate
CID 139923297
3,3-dihydroxypropyl sulfamate
CID 175214386

Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxypropyl hydrogen carbonate?
The IUPAC name of 3,3-dihydroxypropyl hydrogen carbonate (CID 123387402) is 3,3-dihydroxypropyl hydrogen carbonate.
What is the SMILES notation for 3,3-dihydroxypropyl hydrogen carbonate?
The canonical SMILES for 3,3-dihydroxypropyl hydrogen carbonate is O=C(O)OCCC(O)O.
What is the InChIKey of 3,3-dihydroxypropyl hydrogen carbonate?
The InChIKey is YDPFSVRXHMREDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5/c5-3(6)1-2-9-4(7)8/h3,5-6H,1-2H2,(H,7,8).
What are the key properties of 3,3-dihydroxypropyl hydrogen carbonate?
3,3-dihydroxypropyl hydrogen carbonate has a molecular weight of 136.10 g/mol, XLogP of -0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxypropyl hydrogen carbonate is sourced from PubChem (CID 123387402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).