2,4-dimethyloctan-2-yl hexadecanoate

C26H52O2 — CID 166045710

IUPAC2,4-dimethyloctan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)(C)CC(C)CCCC
InChIInChI=1S/C26H52O2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-25(27)28-26(4,5)23-24(3)21-9-7-2/h24H,6-23H2,1-5H3
InChIKeyCDOSWBSLDNCVLN-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds20

About 2,4-dimethyloctan-2-yl hexadecanoate

2,4-dimethyloctan-2-yl hexadecanoate (PubChem CID 166045710) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2,4-dimethyloctan-2-yl hexadecanoate.

Molecular Properties

Compound Name2,4-dimethyloctan-2-yl hexadecanoate
PubChem CID166045710
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name2,4-dimethyloctan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(C)(C)CC(C)CCCC
InChIInChI=1S/C26H52O2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-25(27)28-26(4,5)23-24(3)21-9-7-2/h24H,6-23H2,1-5H3
InChIKeyCDOSWBSLDNCVLN-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.01
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

2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate
CID 166045714
2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate
CID 166045709
tert-butyl octacosanoate
CID 174872722
4-methyloctanoyl nonanoate
CID 56983372
3-methylheptyl octadecanoate
CID 174610316
2,3,4-trimethylpentan-2-yl decanoate
CID 593129
4-methyloctyl octanoate
CID 177339666
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyloctan-2-yl hexadecanoate?
The IUPAC name of 2,4-dimethyloctan-2-yl hexadecanoate (CID 166045710) is 2,4-dimethyloctan-2-yl hexadecanoate.
What is the SMILES notation for 2,4-dimethyloctan-2-yl hexadecanoate?
The canonical SMILES for 2,4-dimethyloctan-2-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(C)(C)CC(C)CCCC.
What is the InChIKey of 2,4-dimethyloctan-2-yl hexadecanoate?
The InChIKey is CDOSWBSLDNCVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-25(27)28-26(4,5)23-24(3)21-9-7-2/h24H,6-23H2,1-5H3.
What are the key properties of 2,4-dimethyloctan-2-yl hexadecanoate?
2,4-dimethyloctan-2-yl hexadecanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyloctan-2-yl hexadecanoate is sourced from PubChem (CID 166045710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).