octadec-9-enyl hydrogen carbonate

C19H36O3 — CID 54107937

IUPACoctadec-9-enyl hydrogen carbonate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)O
InChIInChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)
InChIKeyNFBUVEZULYSPIR-UHFFFAOYSA-N
MW312.49 g/mol
LogP6.72
Rot. Bonds16

About octadec-9-enyl hydrogen carbonate

octadec-9-enyl hydrogen carbonate (PubChem CID 54107937) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is octadec-9-enyl hydrogen carbonate.

Molecular Properties

Compound Nameoctadec-9-enyl hydrogen carbonate
PubChem CID54107937
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Nameoctadec-9-enyl hydrogen carbonate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)O
InChIInChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)
InChIKeyNFBUVEZULYSPIR-UHFFFAOYSA-N
XLogP6.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadec-9-enyl hydrogen carbonate?
The IUPAC name of octadec-9-enyl hydrogen carbonate (CID 54107937) is octadec-9-enyl hydrogen carbonate.
What is the SMILES notation for octadec-9-enyl hydrogen carbonate?
The canonical SMILES for octadec-9-enyl hydrogen carbonate is CCCCCCCCC=CCCCCCCCCOC(=O)O.
What is the InChIKey of octadec-9-enyl hydrogen carbonate?
The InChIKey is NFBUVEZULYSPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21).
What are the key properties of octadec-9-enyl hydrogen carbonate?
octadec-9-enyl hydrogen carbonate has a molecular weight of 312.49 g/mol, XLogP of 6.72, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enyl hydrogen carbonate is sourced from PubChem (CID 54107937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).