icosan-10-yl hydrogen carbonate

C21H42O3 — CID 151448549

IUPACicosan-10-yl hydrogen carbonate
SMILESCCCCCCCCCCC(CCCCCCCCC)OC(=O)O
InChIInChI=1S/C21H42O3/c1-3-5-7-9-11-13-15-17-19-20(24-21(22)23)18-16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,22,23)
InChIKeyPFZUIGPBFMMKPB-UHFFFAOYSA-N
MW342.56 g/mol
LogP7.72
Rot. Bonds18

About icosan-10-yl hydrogen carbonate

icosan-10-yl hydrogen carbonate (PubChem CID 151448549) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is icosan-10-yl hydrogen carbonate.

Molecular Properties

Compound Nameicosan-10-yl hydrogen carbonate
PubChem CID151448549
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Nameicosan-10-yl hydrogen carbonate
SMILESCCCCCCCCCCC(CCCCCCCCC)OC(=O)O
InChIInChI=1S/C21H42O3/c1-3-5-7-9-11-13-15-17-19-20(24-21(22)23)18-16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,22,23)
InChIKeyPFZUIGPBFMMKPB-UHFFFAOYSA-N
XLogP7.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 57.72
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
heptacosan-14-yl hydrogen carbonate
CID 87148310
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 icosan-10-yl hydrogen carbonate?
The IUPAC name of icosan-10-yl hydrogen carbonate (CID 151448549) is icosan-10-yl hydrogen carbonate.
What is the SMILES notation for icosan-10-yl hydrogen carbonate?
The canonical SMILES for icosan-10-yl hydrogen carbonate is CCCCCCCCCCC(CCCCCCCCC)OC(=O)O.
What is the InChIKey of icosan-10-yl hydrogen carbonate?
The InChIKey is PFZUIGPBFMMKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-5-7-9-11-13-15-17-19-20(24-21(22)23)18-16-14-12-10-8-6-4-2/h20H,3-19H2,1-2H3,(H,22,23).
What are the key properties of icosan-10-yl hydrogen carbonate?
icosan-10-yl hydrogen carbonate has a molecular weight of 342.56 g/mol, XLogP of 7.72, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-10-yl hydrogen carbonate is sourced from PubChem (CID 151448549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).