henicosan-3-yl hydrogen carbonate

C22H44O3 — CID 87300438

IUPAChenicosan-3-yl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCCCCC(CC)OC(=O)O
InChIInChI=1S/C22H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)25-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)
InChIKeyFBRRJVKRGAKGFR-UHFFFAOYSA-N
MW356.59 g/mol
LogP8.11
Rot. Bonds19

About henicosan-3-yl hydrogen carbonate

henicosan-3-yl hydrogen carbonate (PubChem CID 87300438) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is henicosan-3-yl hydrogen carbonate.

Molecular Properties

Compound Namehenicosan-3-yl hydrogen carbonate
PubChem CID87300438
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Namehenicosan-3-yl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCCCCC(CC)OC(=O)O
InChIInChI=1S/C22H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)25-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)
InChIKeyFBRRJVKRGAKGFR-UHFFFAOYSA-N
XLogP8.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 58.11
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
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
[(3S)-nonan-3-yl] acetate
CID 76967958
1-ethoxydecan-2-yl hydrogen carbonate
CID 139923221
24-bromotetracosan-9-yl hydrogen carbonate
CID 172800180
12-carboxyoxydodecan-3-yl hydrogen carbonate
CID 87854832
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610

Frequently Asked Questions

What is the IUPAC name of henicosan-3-yl hydrogen carbonate?
The IUPAC name of henicosan-3-yl hydrogen carbonate (CID 87300438) is henicosan-3-yl hydrogen carbonate.
What is the SMILES notation for henicosan-3-yl hydrogen carbonate?
The canonical SMILES for henicosan-3-yl hydrogen carbonate is CCCCCCCCCCCCCCCCCCC(CC)OC(=O)O.
What is the InChIKey of henicosan-3-yl hydrogen carbonate?
The InChIKey is FBRRJVKRGAKGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(4-2)25-22(23)24/h21H,3-20H2,1-2H3,(H,23,24).
What are the key properties of henicosan-3-yl hydrogen carbonate?
henicosan-3-yl hydrogen carbonate has a molecular weight of 356.59 g/mol, XLogP of 8.11, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for henicosan-3-yl hydrogen carbonate is sourced from PubChem (CID 87300438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).