(2-butyl-2-methyloctyl) hexadecanoate

C29H58O2 — CID 138503948

IUPAC(2-butyl-2-methyloctyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(C)(CCCC)CCCCCC
InChIInChI=1S/C29H58O2/c1-5-8-11-13-14-15-16-17-18-19-20-21-22-24-28(30)31-27-29(4,25-10-7-3)26-23-12-9-6-2/h5-27H2,1-4H3
InChIKeyPNEQMIRLDMENSF-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.18
Rot. Bonds24

About (2-butyl-2-methyloctyl) hexadecanoate

(2-butyl-2-methyloctyl) hexadecanoate (PubChem CID 138503948) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is (2-butyl-2-methyloctyl) hexadecanoate.

Molecular Properties

Compound Name(2-butyl-2-methyloctyl) hexadecanoate
PubChem CID138503948
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Name(2-butyl-2-methyloctyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(C)(CCCC)CCCCCC
InChIInChI=1S/C29H58O2/c1-5-8-11-13-14-15-16-17-18-19-20-21-22-24-28(30)31-27-29(4,25-10-7-3)26-23-12-9-6-2/h5-27H2,1-4H3
InChIKeyPNEQMIRLDMENSF-UHFFFAOYSA-N
XLogP10.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.18
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) tetradecanoate
CID 138503941
(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] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
(2-butyl-2-methyloctyl) 5-phenylpentanoate
CID 138503909
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008

Frequently Asked Questions

What is the IUPAC name of (2-butyl-2-methyloctyl) hexadecanoate?
The IUPAC name of (2-butyl-2-methyloctyl) hexadecanoate (CID 138503948) is (2-butyl-2-methyloctyl) hexadecanoate.
What is the SMILES notation for (2-butyl-2-methyloctyl) hexadecanoate?
The canonical SMILES for (2-butyl-2-methyloctyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(C)(CCCC)CCCCCC.
What is the InChIKey of (2-butyl-2-methyloctyl) hexadecanoate?
The InChIKey is PNEQMIRLDMENSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-5-8-11-13-14-15-16-17-18-19-20-21-22-24-28(30)31-27-29(4,25-10-7-3)26-23-12-9-6-2/h5-27H2,1-4H3.
What are the key properties of (2-butyl-2-methyloctyl) hexadecanoate?
(2-butyl-2-methyloctyl) hexadecanoate has a molecular weight of 438.78 g/mol, XLogP of 10.18, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2-methyloctyl) hexadecanoate is sourced from PubChem (CID 138503948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).