nonadecan-4-yl hydrogen carbonate

C20H40O3 — CID 87300318

IUPACnonadecan-4-yl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCC(CCC)OC(=O)O
InChIInChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-19(17-4-2)23-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKeyFIUURXCKPJWHML-UHFFFAOYSA-N
MW328.54 g/mol
LogP7.33
Rot. Bonds17

About nonadecan-4-yl hydrogen carbonate

nonadecan-4-yl hydrogen carbonate (PubChem CID 87300318) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is nonadecan-4-yl hydrogen carbonate.

Molecular Properties

Compound Namenonadecan-4-yl hydrogen carbonate
PubChem CID87300318
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Namenonadecan-4-yl hydrogen carbonate
SMILESCCCCCCCCCCCCCCCC(CCC)OC(=O)O
InChIInChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-19(17-4-2)23-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKeyFIUURXCKPJWHML-UHFFFAOYSA-N
XLogP7.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 57.33
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
1-hydroxypentadecan-3-yl hydrogen carbonate
CID 118165795
henicosan-3-yl hydrogen carbonate
CID 87300438
24-bromotetracosan-9-yl hydrogen carbonate
CID 172800180
8-carboxyoxyundecanoic acid
CID 11053939
[(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

Frequently Asked Questions

What is the IUPAC name of nonadecan-4-yl hydrogen carbonate?
The IUPAC name of nonadecan-4-yl hydrogen carbonate (CID 87300318) is nonadecan-4-yl hydrogen carbonate.
What is the SMILES notation for nonadecan-4-yl hydrogen carbonate?
The canonical SMILES for nonadecan-4-yl hydrogen carbonate is CCCCCCCCCCCCCCCC(CCC)OC(=O)O.
What is the InChIKey of nonadecan-4-yl hydrogen carbonate?
The InChIKey is FIUURXCKPJWHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-19(17-4-2)23-20(21)22/h19H,3-18H2,1-2H3,(H,21,22).
What are the key properties of nonadecan-4-yl hydrogen carbonate?
nonadecan-4-yl hydrogen carbonate has a molecular weight of 328.54 g/mol, XLogP of 7.33, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecan-4-yl hydrogen carbonate is sourced from PubChem (CID 87300318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).