propan-2-yl 12-methyltridecanoate

C17H34O2 — CID 44515574

IUPACpropan-2-yl 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-17(18)19-16(3)4/h15-16H,5-14H2,1-4H3
InChIKeyOGLLIZLJSTXFCW-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.49
Rot. Bonds12

About propan-2-yl 12-methyltridecanoate

propan-2-yl 12-methyltridecanoate (PubChem CID 44515574) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is propan-2-yl 12-methyltridecanoate.

Molecular Properties

Compound Namepropan-2-yl 12-methyltridecanoate
PubChem CID44515574
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Namepropan-2-yl 12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)OC(C)C
InChIInChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-17(18)19-16(3)4/h15-16H,5-14H2,1-4H3
InChIKeyOGLLIZLJSTXFCW-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.49
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 12-methyltridecanoate?
The IUPAC name of propan-2-yl 12-methyltridecanoate (CID 44515574) is propan-2-yl 12-methyltridecanoate.
What is the SMILES notation for propan-2-yl 12-methyltridecanoate?
The canonical SMILES for propan-2-yl 12-methyltridecanoate is CC(C)CCCCCCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 12-methyltridecanoate?
The InChIKey is OGLLIZLJSTXFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-17(18)19-16(3)4/h15-16H,5-14H2,1-4H3.
What are the key properties of propan-2-yl 12-methyltridecanoate?
propan-2-yl 12-methyltridecanoate has a molecular weight of 270.46 g/mol, XLogP of 5.49, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 12-methyltridecanoate is sourced from PubChem (CID 44515574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).