2-ethylhexyl 16-methylheptadecanoate

C26H52O2 — CID 10294193

IUPAC2-ethylhexyl 16-methylheptadecanoate
SMILESCCCCC(CC)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C26H52O2/c1-5-7-21-25(6-2)23-28-26(27)22-19-17-15-13-11-9-8-10-12-14-16-18-20-24(3)4/h24-25H,5-23H2,1-4H3
InChIKeyQSNJNCHUFWULBZ-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.86
Rot. Bonds21

About 2-ethylhexyl 16-methylheptadecanoate

2-ethylhexyl 16-methylheptadecanoate (PubChem CID 10294193) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2-ethylhexyl 16-methylheptadecanoate.

Molecular Properties

Compound Name2-ethylhexyl 16-methylheptadecanoate
PubChem CID10294193
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name2-ethylhexyl 16-methylheptadecanoate
SMILESCCCCC(CC)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C26H52O2/c1-5-7-21-25(6-2)23-28-26(27)22-19-17-15-13-11-9-8-10-12-14-16-18-20-24(3)4/h24-25H,5-23H2,1-4H3
InChIKeyQSNJNCHUFWULBZ-UHFFFAOYSA-N
XLogP8.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.86
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 2-ethylhexyl 16-methylheptadecanoate?
The IUPAC name of 2-ethylhexyl 16-methylheptadecanoate (CID 10294193) is 2-ethylhexyl 16-methylheptadecanoate.
What is the SMILES notation for 2-ethylhexyl 16-methylheptadecanoate?
The canonical SMILES for 2-ethylhexyl 16-methylheptadecanoate is CCCCC(CC)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 2-ethylhexyl 16-methylheptadecanoate?
The InChIKey is QSNJNCHUFWULBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-5-7-21-25(6-2)23-28-26(27)22-19-17-15-13-11-9-8-10-12-14-16-18-20-24(3)4/h24-25H,5-23H2,1-4H3.
What are the key properties of 2-ethylhexyl 16-methylheptadecanoate?
2-ethylhexyl 16-methylheptadecanoate has a molecular weight of 396.70 g/mol, XLogP of 8.86, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 16-methylheptadecanoate is sourced from PubChem (CID 10294193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).