4-carboxyoxybuta-1,3-dienyl hydrogen carbonate

C6H6O6 — CID 87284198

IUPAC4-carboxyoxybuta-1,3-dienyl hydrogen carbonate
SMILESO=C(O)OC=CC=COC(=O)O
InChIInChI=1S/C6H6O6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H,(H,7,8)(H,9,10)
InChIKeyWSBOHRQZDJEVIR-UHFFFAOYSA-N
MW174.11 g/mol
LogP1.40
Rot. Bonds3

About 4-carboxyoxybuta-1,3-dienyl hydrogen carbonate

4-carboxyoxybuta-1,3-dienyl hydrogen carbonate (PubChem CID 87284198) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is 4-carboxyoxybuta-1,3-dienyl hydrogen carbonate.

Molecular Properties

Compound Name4-carboxyoxybuta-1,3-dienyl hydrogen carbonate
PubChem CID87284198
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name4-carboxyoxybuta-1,3-dienyl hydrogen carbonate
SMILESO=C(O)OC=CC=COC(=O)O
InChIInChI=1S/C6H6O6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H,(H,7,8)(H,9,10)
InChIKeyWSBOHRQZDJEVIR-UHFFFAOYSA-N
XLogP1.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E)-buta-1,3-dienyl] hydrogen carbonate
CID 102018408
penta-1,4-dienyl hydrogen carbonate
CID 141205856
2-ethenoxyethenyl hydrogen carbonate
CID 154397634
carboxy formate;nickel
CID 88728514
2-tert-butylperoxyethenyl hydrogen carbonate
CID 150031597
ethenyl hydrogen carbonate;methane
CID 175034349
carbonic acid;[(E)-2-carboxyoxyethenyl] hydrogen carbonate;diethyl carbonate;fluoroethene
CID 173077026
6-acetyloxyhexa-3,5-dienoic acid
CID 173426728
calcium;sodium;carboxy formate;hydride
CID 173156928
[(E)-2-carboxyoxyethenyl] hydrogen carbonate;1,1-difluoroethyl ethyl carbonate
CID 137422313
[(E)-3-(2,2,3,3-tetrafluoropropoxy)prop-1-enyl] hydrogen carbonate
CID 138726518
6-chlorohexa-1,3,5-trienyl acetate
CID 174570598

Frequently Asked Questions

What is the IUPAC name of 4-carboxyoxybuta-1,3-dienyl hydrogen carbonate?
The IUPAC name of 4-carboxyoxybuta-1,3-dienyl hydrogen carbonate (CID 87284198) is 4-carboxyoxybuta-1,3-dienyl hydrogen carbonate.
What is the SMILES notation for 4-carboxyoxybuta-1,3-dienyl hydrogen carbonate?
The canonical SMILES for 4-carboxyoxybuta-1,3-dienyl hydrogen carbonate is O=C(O)OC=CC=COC(=O)O.
What is the InChIKey of 4-carboxyoxybuta-1,3-dienyl hydrogen carbonate?
The InChIKey is WSBOHRQZDJEVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H,(H,7,8)(H,9,10).
What are the key properties of 4-carboxyoxybuta-1,3-dienyl hydrogen carbonate?
4-carboxyoxybuta-1,3-dienyl hydrogen carbonate has a molecular weight of 174.11 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxyoxybuta-1,3-dienyl hydrogen carbonate is sourced from PubChem (CID 87284198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).