2-ethylhexyl octadecanoate

C26H52O2 — CID 13132266

IUPAC2-ethylhexyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h25H,4-24H2,1-3H3
InChIKeyOPJWPPVYCOPDCM-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds22

About 2-ethylhexyl octadecanoate

2-ethylhexyl octadecanoate (PubChem CID 13132266) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2-ethylhexyl octadecanoate.

Molecular Properties

Compound Name2-ethylhexyl octadecanoate
PubChem CID13132266
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name2-ethylhexyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h25H,4-24H2,1-3H3
InChIKeyOPJWPPVYCOPDCM-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
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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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl octadecanoate?
The IUPAC name of 2-ethylhexyl octadecanoate (CID 13132266) is 2-ethylhexyl octadecanoate.
What is the SMILES notation for 2-ethylhexyl octadecanoate?
The canonical SMILES for 2-ethylhexyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl octadecanoate?
The InChIKey is OPJWPPVYCOPDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h25H,4-24H2,1-3H3.
What are the key properties of 2-ethylhexyl octadecanoate?
2-ethylhexyl octadecanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl octadecanoate is sourced from PubChem (CID 13132266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).