dodecyl 2-methyltetradecanoate

C27H54O2 — CID 88541423

IUPACdodecyl 2-methyltetradecanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C27H54O2/c1-4-6-8-10-12-14-16-18-20-22-24-26(3)27(28)29-25-23-21-19-17-15-13-11-9-7-5-2/h26H,4-25H2,1-3H3
InChIKeyVEUPILCAUSXFJT-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.40
Rot. Bonds23

About dodecyl 2-methyltetradecanoate

dodecyl 2-methyltetradecanoate (PubChem CID 88541423) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is dodecyl 2-methyltetradecanoate.

Molecular Properties

Compound Namedodecyl 2-methyltetradecanoate
PubChem CID88541423
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Namedodecyl 2-methyltetradecanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C27H54O2/c1-4-6-8-10-12-14-16-18-20-22-24-26(3)27(28)29-25-23-21-19-17-15-13-11-9-7-5-2/h26H,4-25H2,1-3H3
InChIKeyVEUPILCAUSXFJT-UHFFFAOYSA-N
XLogP9.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.40
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

hexyl 2-methyldodecanoate
CID 174392697
butyl 2-methyloctanoate
CID 54180722
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
5-methylhexyl 2-methylheptanoate
CID 18757740
dioctyl 2-methylnonadecanedioate
CID 87117577
diheptyl 2-methyltridecanedioate
CID 87116309
dibutyl 2-methyldodecanedioate
CID 87116818
[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
CID 23526474
trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
CID 59149018
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
propyl 2-methylhexanoate
CID 15464658

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methyltetradecanoate?
The IUPAC name of dodecyl 2-methyltetradecanoate (CID 88541423) is dodecyl 2-methyltetradecanoate.
What is the SMILES notation for dodecyl 2-methyltetradecanoate?
The canonical SMILES for dodecyl 2-methyltetradecanoate is CCCCCCCCCCCCOC(=O)C(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-methyltetradecanoate?
The InChIKey is VEUPILCAUSXFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-4-6-8-10-12-14-16-18-20-22-24-26(3)27(28)29-25-23-21-19-17-15-13-11-9-7-5-2/h26H,4-25H2,1-3H3.
What are the key properties of dodecyl 2-methyltetradecanoate?
dodecyl 2-methyltetradecanoate has a molecular weight of 410.73 g/mol, XLogP of 9.40, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methyltetradecanoate is sourced from PubChem (CID 88541423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).