triheptacontyl hydrogen carbonate

C74H148O3 — CID 142754463

IUPACtriheptacontyl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)O
InChIInChI=1S/C74H148O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-77-74(75)76/h2-73H2,1H3,(H,75,76)
InChIKeyMUBOJKDHUOOGSQ-UHFFFAOYSA-N
MW1085.99 g/mol
LogP28.40
Rot. Bonds72

About triheptacontyl hydrogen carbonate

triheptacontyl hydrogen carbonate (PubChem CID 142754463) has the molecular formula C74H148O3 and a molecular weight of 1085.99 g/mol. Its IUPAC name is triheptacontyl hydrogen carbonate.

Molecular Properties

Compound Nametriheptacontyl hydrogen carbonate
PubChem CID142754463
Molecular FormulaC74H148O3
Molecular Weight1085.99 g/mol
Exact Mass1085.14
IUPAC Nametriheptacontyl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)O
InChIInChI=1S/C74H148O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-77-74(75)76/h2-73H2,1H3,(H,75,76)
InChIKeyMUBOJKDHUOOGSQ-UHFFFAOYSA-N
XLogP28.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds72
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.99
LogP ≤ 528.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptaheptacontyl hydrogen carbonate
CID 162768324
azane;nonyl hydrogen carbonate
CID 175306231
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
butyl hydrogen carbonate
CID 157271096
guanidine;hexadecyl hydrogen carbonate;tetramethylazanium
CID 174736902
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
calcium;butyl hydrogen carbonate;hydride
CID 173385932
disodium;butyl hydrogen carbonate;hydride
CID 174632839
carbonic acid;5-carboxyoxypentyl hydrogen carbonate
CID 87376927
carboxy tetradecyl carbonate
CID 140966805
ditridecyl oxalate
CID 18377796

Frequently Asked Questions

What is the IUPAC name of triheptacontyl hydrogen carbonate?
The IUPAC name of triheptacontyl hydrogen carbonate (CID 142754463) is triheptacontyl hydrogen carbonate.
What is the SMILES notation for triheptacontyl hydrogen carbonate?
The canonical SMILES for triheptacontyl hydrogen carbonate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)O.
What is the InChIKey of triheptacontyl hydrogen carbonate?
The InChIKey is MUBOJKDHUOOGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H148O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-77-74(75)76/h2-73H2,1H3,(H,75,76).
What are the key properties of triheptacontyl hydrogen carbonate?
triheptacontyl hydrogen carbonate has a molecular weight of 1085.99 g/mol, XLogP of 28.40, 72 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triheptacontyl hydrogen carbonate is sourced from PubChem (CID 142754463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).