(2-butyl-2-methyloctyl) tetradecanoate

C27H54O2 — CID 138503941

IUPAC(2-butyl-2-methyloctyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)(CCCC)CCCCCC
InChIInChI=1S/C27H54O2/c1-5-8-11-13-14-15-16-17-18-19-20-22-26(28)29-25-27(4,23-10-7-3)24-21-12-9-6-2/h5-25H2,1-4H3
InChIKeyMHECEMFJRDCMIH-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.40
Rot. Bonds22

About (2-butyl-2-methyloctyl) tetradecanoate

(2-butyl-2-methyloctyl) tetradecanoate (PubChem CID 138503941) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is (2-butyl-2-methyloctyl) tetradecanoate.

Molecular Properties

Compound Name(2-butyl-2-methyloctyl) tetradecanoate
PubChem CID138503941
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name(2-butyl-2-methyloctyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)(CCCC)CCCCCC
InChIInChI=1S/C27H54O2/c1-5-8-11-13-14-15-16-17-18-19-20-22-26(28)29-25-27(4,23-10-7-3)24-21-12-9-6-2/h5-25H2,1-4H3
InChIKeyMHECEMFJRDCMIH-UHFFFAOYSA-N
XLogP9.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
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

(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
(2-methyl-2-octyldodecyl) pentanoate
CID 138503854
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
(2-butyl-2-methyloctyl) 5-phenylpentanoate
CID 138503909
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266

Frequently Asked Questions

What is the IUPAC name of (2-butyl-2-methyloctyl) tetradecanoate?
The IUPAC name of (2-butyl-2-methyloctyl) tetradecanoate (CID 138503941) is (2-butyl-2-methyloctyl) tetradecanoate.
What is the SMILES notation for (2-butyl-2-methyloctyl) tetradecanoate?
The canonical SMILES for (2-butyl-2-methyloctyl) tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(C)(CCCC)CCCCCC.
What is the InChIKey of (2-butyl-2-methyloctyl) tetradecanoate?
The InChIKey is MHECEMFJRDCMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-5-8-11-13-14-15-16-17-18-19-20-22-26(28)29-25-27(4,23-10-7-3)24-21-12-9-6-2/h5-25H2,1-4H3.
What are the key properties of (2-butyl-2-methyloctyl) tetradecanoate?
(2-butyl-2-methyloctyl) tetradecanoate has a molecular weight of 410.73 g/mol, XLogP of 9.40, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2-methyloctyl) tetradecanoate is sourced from PubChem (CID 138503941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).