propan-2-yl octadecanoate

C21H42O2 — CID 8162

IUPACpropan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h20H,4-19H2,1-3H3
InChIKeyZPWFUIUNWDIYCJ-UHFFFAOYSA-N
MW326.56 g/mol
LogP7.20
Rot. Bonds17

About propan-2-yl octadecanoate

propan-2-yl octadecanoate (PubChem CID 8162) has the molecular formula C21H42O2 and a molecular weight of 326.56 g/mol. Its IUPAC name is propan-2-yl octadecanoate.

Molecular Properties

Compound Namepropan-2-yl octadecanoate
PubChem CID8162
Molecular FormulaC21H42O2
Molecular Weight326.56 g/mol
Exact Mass326.32
IUPAC Namepropan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h20H,4-19H2,1-3H3
InChIKeyZPWFUIUNWDIYCJ-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.56
LogP ≤ 57.20
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 octadecanoate?
The IUPAC name of propan-2-yl octadecanoate (CID 8162) is propan-2-yl octadecanoate.
What is the SMILES notation for propan-2-yl octadecanoate?
The canonical SMILES for propan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl octadecanoate?
The InChIKey is ZPWFUIUNWDIYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h20H,4-19H2,1-3H3.
What are the key properties of propan-2-yl octadecanoate?
propan-2-yl octadecanoate has a molecular weight of 326.56 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl octadecanoate is sourced from PubChem (CID 8162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).