methyl dodecanoate

C13H26O2 — CID 8139

IUPACmethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3
InChIKeyUQDUPQYQJKYHQI-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.08
Rot. Bonds10

About methyl dodecanoate

methyl dodecanoate (PubChem CID 8139) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is methyl dodecanoate.

Molecular Properties

Compound Namemethyl dodecanoate
PubChem CID8139
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Namemethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3
InChIKeyUQDUPQYQJKYHQI-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.08
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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Related Compounds

Octanoic Acid
CID 379
Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Myristic Acid
CID 11005
Undecanoic Acid
CID 8180
Isopropyl Myristate
CID 8042
Tridecanoic acid
CID 12530
Methyl Palmitate
CID 8181
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Methyl Decanoate
CID 8050

Frequently Asked Questions

What is the IUPAC name of methyl dodecanoate?
The IUPAC name of methyl dodecanoate (CID 8139) is methyl dodecanoate.
What is the SMILES notation for methyl dodecanoate?
The canonical SMILES for methyl dodecanoate is CCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl dodecanoate?
The InChIKey is UQDUPQYQJKYHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3.
What are the key properties of methyl dodecanoate?
methyl dodecanoate has a molecular weight of 214.35 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl dodecanoate is sourced from PubChem (CID 8139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).