hexacosan-8-yl hydrogen carbonate

C27H54O3 — CID 87300461

IUPAChexacosan-8-yl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCC)OC(=O)O
InChIInChI=1S/C27H54O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-26(30-27(28)29)24-22-20-8-6-4-2/h26H,3-25H2,1-2H3,(H,28,29)
InChIKeyJPBYHZPOFLTMLX-UHFFFAOYSA-N
MW426.73 g/mol
LogP10.06
Rot. Bonds24

About hexacosan-8-yl hydrogen carbonate

hexacosan-8-yl hydrogen carbonate (PubChem CID 87300461) has the molecular formula C27H54O3 and a molecular weight of 426.73 g/mol. Its IUPAC name is hexacosan-8-yl hydrogen carbonate.

Molecular Properties

Compound Namehexacosan-8-yl hydrogen carbonate
PubChem CID87300461
Molecular FormulaC27H54O3
Molecular Weight426.73 g/mol
Exact Mass426.41
IUPAC Namehexacosan-8-yl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCC)OC(=O)O
InChIInChI=1S/C27H54O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-26(30-27(28)29)24-22-20-8-6-4-2/h26H,3-25H2,1-2H3,(H,28,29)
InChIKeyJPBYHZPOFLTMLX-UHFFFAOYSA-N
XLogP10.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexacosan-8-yl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
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 hexacosan-8-yl hydrogen carbonate?
The IUPAC name of hexacosan-8-yl hydrogen carbonate (CID 87300461) is hexacosan-8-yl hydrogen carbonate.
What is the SMILES notation for hexacosan-8-yl hydrogen carbonate?
The canonical SMILES for hexacosan-8-yl hydrogen carbonate is CCCCCCCCCCCCCCCCCCC(CCCCCCC)OC(=O)O.
What is the InChIKey of hexacosan-8-yl hydrogen carbonate?
The InChIKey is JPBYHZPOFLTMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-26(30-27(28)29)24-22-20-8-6-4-2/h26H,3-25H2,1-2H3,(H,28,29).
What are the key properties of hexacosan-8-yl hydrogen carbonate?
hexacosan-8-yl hydrogen carbonate has a molecular weight of 426.73 g/mol, XLogP of 10.06, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosan-8-yl hydrogen carbonate is sourced from PubChem (CID 87300461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).