heptaheptacontyl hydrogen carbonate

C78H156O3 — CID 162768324

IUPACheptaheptacontyl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)O
InChIInChI=1S/C78H156O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-81-78(79)80/h2-77H2,1H3,(H,79,80)
InChIKeyYKRSMEUPDDBUBC-UHFFFAOYSA-N
MW1142.10 g/mol
LogP29.96
Rot. Bonds76

About heptaheptacontyl hydrogen carbonate

heptaheptacontyl hydrogen carbonate (PubChem CID 162768324) has the molecular formula C78H156O3 and a molecular weight of 1142.10 g/mol. Its IUPAC name is heptaheptacontyl hydrogen carbonate.

Molecular Properties

Compound Nameheptaheptacontyl hydrogen carbonate
PubChem CID162768324
Molecular FormulaC78H156O3
Molecular Weight1142.10 g/mol
Exact Mass1141.21
IUPAC Nameheptaheptacontyl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)O
InChIInChI=1S/C78H156O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-81-78(79)80/h2-77H2,1H3,(H,79,80)
InChIKeyYKRSMEUPDDBUBC-UHFFFAOYSA-N
XLogP29.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds76
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.10
LogP ≤ 529.96
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

triheptacontyl hydrogen carbonate
CID 142754463
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 heptaheptacontyl hydrogen carbonate?
The IUPAC name of heptaheptacontyl hydrogen carbonate (CID 162768324) is heptaheptacontyl hydrogen carbonate.
What is the SMILES notation for heptaheptacontyl hydrogen carbonate?
The canonical SMILES for heptaheptacontyl hydrogen carbonate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)O.
What is the InChIKey of heptaheptacontyl hydrogen carbonate?
The InChIKey is YKRSMEUPDDBUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H156O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69-70-71-72-73-74-75-76-77-81-78(79)80/h2-77H2,1H3,(H,79,80).
What are the key properties of heptaheptacontyl hydrogen carbonate?
heptaheptacontyl hydrogen carbonate has a molecular weight of 1142.10 g/mol, XLogP of 29.96, 76 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptaheptacontyl hydrogen carbonate is sourced from PubChem (CID 162768324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).