6-carboxyoxyhexyl hydrogen carbonate

C8H14O6 — CID 10420507

IUPAC6-carboxyoxyhexyl hydrogen carbonate
SMILESO=C(O)OCCCCCCOC(=O)O
InChIInChI=1S/C8H14O6/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKeyPCYMUVRNLPDJJW-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.94
Rot. Bonds7

About 6-carboxyoxyhexyl hydrogen carbonate

6-carboxyoxyhexyl hydrogen carbonate (PubChem CID 10420507) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 6-carboxyoxyhexyl hydrogen carbonate.

Molecular Properties

Compound Name6-carboxyoxyhexyl hydrogen carbonate
PubChem CID10420507
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name6-carboxyoxyhexyl hydrogen carbonate
SMILESO=C(O)OCCCCCCOC(=O)O
InChIInChI=1S/C8H14O6/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKeyPCYMUVRNLPDJJW-UHFFFAOYSA-N
XLogP1.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
carbonic acid;5-carboxyoxypentyl hydrogen carbonate
CID 87376927
triheptacontyl hydrogen carbonate
CID 142754463
6-aminohexyl hydrogen carbonate;hydrochloride
CID 171616811
heptaheptacontyl hydrogen carbonate
CID 162768324
azane;nonyl hydrogen carbonate
CID 175306231
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
6-carboxyoxyhexyl 6-hydroxyhexyl carbonate
CID 171600611
16-(dimethylamino)hexadecyl hydrogen carbonate
CID 177225064
6,6-dimethylheptyl hydrogen carbonate
CID 129150337
butyl hydrogen carbonate
CID 157271096
16-(dimethylamino)hexadecyl hydrogen carbonate;methanol
CID 177226499

Frequently Asked Questions

What is the IUPAC name of 6-carboxyoxyhexyl hydrogen carbonate?
The IUPAC name of 6-carboxyoxyhexyl hydrogen carbonate (CID 10420507) is 6-carboxyoxyhexyl hydrogen carbonate.
What is the SMILES notation for 6-carboxyoxyhexyl hydrogen carbonate?
The canonical SMILES for 6-carboxyoxyhexyl hydrogen carbonate is O=C(O)OCCCCCCOC(=O)O.
What is the InChIKey of 6-carboxyoxyhexyl hydrogen carbonate?
The InChIKey is PCYMUVRNLPDJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c9-7(10)13-5-3-1-2-4-6-14-8(11)12/h1-6H2,(H,9,10)(H,11,12).
What are the key properties of 6-carboxyoxyhexyl hydrogen carbonate?
6-carboxyoxyhexyl hydrogen carbonate has a molecular weight of 206.19 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxyoxyhexyl hydrogen carbonate is sourced from PubChem (CID 10420507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).