carbonic acid;5-carboxyoxypentyl hydrogen carbonate

C8H14O9 — CID 87376927

IUPACcarbonic acid;5-carboxyoxypentyl hydrogen carbonate
SMILESO=C(O)O.O=C(O)OCCCCCOC(=O)O
InChIInChI=1S/C7H12O6.CH2O3/c8-6(9)12-4-2-1-3-5-13-7(10)11;2-1(3)4/h1-5H2,(H,8,9)(H,10,11);(H2,2,3,4)
InChIKeyYHEOYZRBOJKRLT-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.77
Rot. Bonds6

About carbonic acid;5-carboxyoxypentyl hydrogen carbonate

carbonic acid;5-carboxyoxypentyl hydrogen carbonate (PubChem CID 87376927) has the molecular formula C8H14O9 and a molecular weight of 254.19 g/mol. Its IUPAC name is carbonic acid;5-carboxyoxypentyl hydrogen carbonate.

Molecular Properties

Compound Namecarbonic acid;5-carboxyoxypentyl hydrogen carbonate
PubChem CID87376927
Molecular FormulaC8H14O9
Molecular Weight254.19 g/mol
Exact Mass254.06
IUPAC Namecarbonic acid;5-carboxyoxypentyl hydrogen carbonate
SMILESO=C(O)O.O=C(O)OCCCCCOC(=O)O
InChIInChI=1S/C7H12O6.CH2O3/c8-6(9)12-4-2-1-3-5-13-7(10)11;2-1(3)4/h1-5H2,(H,8,9)(H,10,11);(H2,2,3,4)
InChIKeyYHEOYZRBOJKRLT-UHFFFAOYSA-N
XLogP1.77
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
6-aminohexyl hydrogen carbonate;hydrochloride
CID 171616811
azane;nonyl hydrogen carbonate
CID 175306231
6-carboxyoxyhexyl 6-hydroxyhexyl carbonate
CID 171600611
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
6,6-dimethylheptyl hydrogen carbonate
CID 129150337
16-(dimethylamino)hexadecyl hydrogen carbonate
CID 177225064
butyl hydrogen carbonate
CID 157271096
16-(dimethylamino)hexadecyl hydrogen carbonate;methanol
CID 177226499

Frequently Asked Questions

What is the IUPAC name of carbonic acid;5-carboxyoxypentyl hydrogen carbonate?
The IUPAC name of carbonic acid;5-carboxyoxypentyl hydrogen carbonate (CID 87376927) is carbonic acid;5-carboxyoxypentyl hydrogen carbonate.
What is the SMILES notation for carbonic acid;5-carboxyoxypentyl hydrogen carbonate?
The canonical SMILES for carbonic acid;5-carboxyoxypentyl hydrogen carbonate is O=C(O)O.O=C(O)OCCCCCOC(=O)O.
What is the InChIKey of carbonic acid;5-carboxyoxypentyl hydrogen carbonate?
The InChIKey is YHEOYZRBOJKRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6.CH2O3/c8-6(9)12-4-2-1-3-5-13-7(10)11;2-1(3)4/h1-5H2,(H,8,9)(H,10,11);(H2,2,3,4).
What are the key properties of carbonic acid;5-carboxyoxypentyl hydrogen carbonate?
carbonic acid;5-carboxyoxypentyl hydrogen carbonate has a molecular weight of 254.19 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;5-carboxyoxypentyl hydrogen carbonate is sourced from PubChem (CID 87376927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).