2-methylpropyl octadecanoate

C22H44O2 — CID 12588

IUPAC2-methylpropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3
InChIKeyORFWYUFLWUWSFM-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.45
Rot. Bonds18

About 2-methylpropyl octadecanoate

2-methylpropyl octadecanoate (PubChem CID 12588) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 2-methylpropyl octadecanoate.

Molecular Properties

Compound Name2-methylpropyl octadecanoate
PubChem CID12588
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name2-methylpropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)C
InChIInChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3
InChIKeyORFWYUFLWUWSFM-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.45
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 2-methylpropyl octadecanoate?
The IUPAC name of 2-methylpropyl octadecanoate (CID 12588) is 2-methylpropyl octadecanoate.
What is the SMILES notation for 2-methylpropyl octadecanoate?
The canonical SMILES for 2-methylpropyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl octadecanoate?
The InChIKey is ORFWYUFLWUWSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3.
What are the key properties of 2-methylpropyl octadecanoate?
2-methylpropyl octadecanoate has a molecular weight of 340.59 g/mol, XLogP of 7.45, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl octadecanoate is sourced from PubChem (CID 12588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).