icos-1-en-3-yl hydrogen carbonate

C21H40O3 — CID 88632120

IUPACicos-1-en-3-yl hydrogen carbonate
SMILESC=CC(CCCCCCCCCCCCCCCCC)OC(=O)O
InChIInChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(4-2)24-21(22)23/h4,20H,2-3,5-19H2,1H3,(H,22,23)
InChIKeyWNXSZVPXVKJERK-UHFFFAOYSA-N
MW340.55 g/mol
LogP7.50
Rot. Bonds18

About icos-1-en-3-yl hydrogen carbonate

icos-1-en-3-yl hydrogen carbonate (PubChem CID 88632120) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is icos-1-en-3-yl hydrogen carbonate.

Molecular Properties

Compound Nameicos-1-en-3-yl hydrogen carbonate
PubChem CID88632120
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Nameicos-1-en-3-yl hydrogen carbonate
SMILESC=CC(CCCCCCCCCCCCCCCCC)OC(=O)O
InChIInChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(4-2)24-21(22)23/h4,20H,2-3,5-19H2,1H3,(H,22,23)
InChIKeyWNXSZVPXVKJERK-UHFFFAOYSA-N
XLogP7.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 57.50
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 icos-1-en-3-yl hydrogen carbonate?
The IUPAC name of icos-1-en-3-yl hydrogen carbonate (CID 88632120) is icos-1-en-3-yl hydrogen carbonate.
What is the SMILES notation for icos-1-en-3-yl hydrogen carbonate?
The canonical SMILES for icos-1-en-3-yl hydrogen carbonate is C=CC(CCCCCCCCCCCCCCCCC)OC(=O)O.
What is the InChIKey of icos-1-en-3-yl hydrogen carbonate?
The InChIKey is WNXSZVPXVKJERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(4-2)24-21(22)23/h4,20H,2-3,5-19H2,1H3,(H,22,23).
What are the key properties of icos-1-en-3-yl hydrogen carbonate?
icos-1-en-3-yl hydrogen carbonate has a molecular weight of 340.55 g/mol, XLogP of 7.50, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icos-1-en-3-yl hydrogen carbonate is sourced from PubChem (CID 88632120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).