12-methyltridecanoate

C14H27O2- — CID 51387508

IUPAC12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1
InChIKeyYYVJAABUJYRQJO-UHFFFAOYSA-M
MW227.37 g/mol
LogP3.29
Rot. Bonds11

About 12-methyltridecanoate

12-methyltridecanoate (PubChem CID 51387508) has the molecular formula C14H27O2- and a molecular weight of 227.37 g/mol. Its IUPAC name is 12-methyltridecanoate.

Molecular Properties

Compound Name12-methyltridecanoate
PubChem CID51387508
Molecular FormulaC14H27O2-
Molecular Weight227.37 g/mol
Exact Mass227.20
IUPAC Name12-methyltridecanoate
SMILESCC(C)CCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1
InChIKeyYYVJAABUJYRQJO-UHFFFAOYSA-M
XLogP3.29
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 53.29
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 12-methyltridecanoate?
The IUPAC name of 12-methyltridecanoate (CID 51387508) is 12-methyltridecanoate.
What is the SMILES notation for 12-methyltridecanoate?
The canonical SMILES for 12-methyltridecanoate is CC(C)CCCCCCCCCCC(=O)[O-].
What is the InChIKey of 12-methyltridecanoate?
The InChIKey is YYVJAABUJYRQJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1.
What are the key properties of 12-methyltridecanoate?
12-methyltridecanoate has a molecular weight of 227.37 g/mol, XLogP of 3.29, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltridecanoate is sourced from PubChem (CID 51387508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).