heptacosan-14-yl hydrogen carbonate

C28H56O3 — CID 87148310

IUPACheptacosan-14-yl hydrogen carbonate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)OC(=O)O
InChIInChI=1S/C28H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(31-28(29)30)26-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,29,30)
InChIKeyAAELAYMVKUUJHR-UHFFFAOYSA-N
MW440.75 g/mol
LogP10.45
Rot. Bonds25

About heptacosan-14-yl hydrogen carbonate

heptacosan-14-yl hydrogen carbonate (PubChem CID 87148310) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is heptacosan-14-yl hydrogen carbonate.

Molecular Properties

Compound Nameheptacosan-14-yl hydrogen carbonate
PubChem CID87148310
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Nameheptacosan-14-yl hydrogen carbonate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)OC(=O)O
InChIInChI=1S/C28H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(31-28(29)30)26-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,29,30)
InChIKeyAAELAYMVKUUJHR-UHFFFAOYSA-N
XLogP10.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 510.45
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

hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
nonadecan-4-yl hydrogen carbonate
CID 87300318
1-hydroxypentadecan-3-yl hydrogen carbonate
CID 118165795
henicosan-3-yl hydrogen carbonate
CID 87300438
24-bromotetracosan-9-yl hydrogen carbonate
CID 172800180
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
1-ethoxydecan-2-yl hydrogen carbonate
CID 139923221
1-cyanononan-4-yl hydrogen carbonate
CID 175190437
1-(2-methoxyethoxy)decan-4-yl hydrogen carbonate
CID 87841165

Frequently Asked Questions

What is the IUPAC name of heptacosan-14-yl hydrogen carbonate?
The IUPAC name of heptacosan-14-yl hydrogen carbonate (CID 87148310) is heptacosan-14-yl hydrogen carbonate.
What is the SMILES notation for heptacosan-14-yl hydrogen carbonate?
The canonical SMILES for heptacosan-14-yl hydrogen carbonate is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)OC(=O)O.
What is the InChIKey of heptacosan-14-yl hydrogen carbonate?
The InChIKey is AAELAYMVKUUJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(31-28(29)30)26-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,29,30).
What are the key properties of heptacosan-14-yl hydrogen carbonate?
heptacosan-14-yl hydrogen carbonate has a molecular weight of 440.75 g/mol, XLogP of 10.45, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptacosan-14-yl hydrogen carbonate is sourced from PubChem (CID 87148310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).