propan-2-yl icosanoate

C23H46O2 — CID 3015298

IUPACpropan-2-yl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22(2)3/h22H,4-21H2,1-3H3
InChIKeyWLMTYYBAGSMBPQ-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.98
Rot. Bonds19

About propan-2-yl icosanoate

propan-2-yl icosanoate (PubChem CID 3015298) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is propan-2-yl icosanoate.

Molecular Properties

Compound Namepropan-2-yl icosanoate
PubChem CID3015298
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Namepropan-2-yl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22(2)3/h22H,4-21H2,1-3H3
InChIKeyWLMTYYBAGSMBPQ-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl icosanoate?
The IUPAC name of propan-2-yl icosanoate (CID 3015298) is propan-2-yl icosanoate.
What is the SMILES notation for propan-2-yl icosanoate?
The canonical SMILES for propan-2-yl icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl icosanoate?
The InChIKey is WLMTYYBAGSMBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22(2)3/h22H,4-21H2,1-3H3.
What are the key properties of propan-2-yl icosanoate?
propan-2-yl icosanoate has a molecular weight of 354.62 g/mol, XLogP of 7.98, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl icosanoate is sourced from PubChem (CID 3015298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).