methyl 12-methyltetradecanoate

C16H32O2 — CID 21206

IUPACmethyl 12-methyltetradecanoate
SMILESCCC(C)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
InChIKeyBJIUDNXPLSJWKE-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.11
Rot. Bonds12

About methyl 12-methyltetradecanoate

methyl 12-methyltetradecanoate (PubChem CID 21206) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is methyl 12-methyltetradecanoate.

Molecular Properties

Compound Namemethyl 12-methyltetradecanoate
PubChem CID21206
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Namemethyl 12-methyltetradecanoate
SMILESCCC(C)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
InChIKeyBJIUDNXPLSJWKE-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.11
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 methyl 12-methyltetradecanoate?
The IUPAC name of methyl 12-methyltetradecanoate (CID 21206) is methyl 12-methyltetradecanoate.
What is the SMILES notation for methyl 12-methyltetradecanoate?
The canonical SMILES for methyl 12-methyltetradecanoate is CCC(C)CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 12-methyltetradecanoate?
The InChIKey is BJIUDNXPLSJWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3.
What are the key properties of methyl 12-methyltetradecanoate?
methyl 12-methyltetradecanoate has a molecular weight of 256.43 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-methyltetradecanoate is sourced from PubChem (CID 21206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).