1-hydroxypentadecan-3-yl hydrogen carbonate

C16H32O4 — CID 118165795

IUPAC1-hydroxypentadecan-3-yl hydrogen carbonate
SMILESCCCCCCCCCCCCC(CCO)OC(=O)O
InChIInChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-14-17)20-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
InChIKeyIWNUKZRECRHMCT-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.74
Rot. Bonds14

About 1-hydroxypentadecan-3-yl hydrogen carbonate

1-hydroxypentadecan-3-yl hydrogen carbonate (PubChem CID 118165795) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-hydroxypentadecan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name1-hydroxypentadecan-3-yl hydrogen carbonate
PubChem CID118165795
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Name1-hydroxypentadecan-3-yl hydrogen carbonate
SMILESCCCCCCCCCCCCC(CCO)OC(=O)O
InChIInChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-14-17)20-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
InChIKeyIWNUKZRECRHMCT-UHFFFAOYSA-N
XLogP4.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
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
bis(1-hydroxydecan-4-yl) carbonate
CID 170358619
1-hydroxyicosan-3-yl 2-aminoacetate
CID 175395188

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypentadecan-3-yl hydrogen carbonate?
The IUPAC name of 1-hydroxypentadecan-3-yl hydrogen carbonate (CID 118165795) is 1-hydroxypentadecan-3-yl hydrogen carbonate.
What is the SMILES notation for 1-hydroxypentadecan-3-yl hydrogen carbonate?
The canonical SMILES for 1-hydroxypentadecan-3-yl hydrogen carbonate is CCCCCCCCCCCCC(CCO)OC(=O)O.
What is the InChIKey of 1-hydroxypentadecan-3-yl hydrogen carbonate?
The InChIKey is IWNUKZRECRHMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(13-14-17)20-16(18)19/h15,17H,2-14H2,1H3,(H,18,19).
What are the key properties of 1-hydroxypentadecan-3-yl hydrogen carbonate?
1-hydroxypentadecan-3-yl hydrogen carbonate has a molecular weight of 288.43 g/mol, XLogP of 4.74, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypentadecan-3-yl hydrogen carbonate is sourced from PubChem (CID 118165795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).