2-ethylhexyl 12-acetyloxyoctadecanoate

C28H54O4 — CID 3017290

IUPAC2-ethylhexyl 12-acetyloxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCC(CC)CCCC)OC(C)=O
InChIInChI=1S/C28H54O4/c1-5-8-10-17-21-27(32-25(4)29)22-18-15-13-11-12-14-16-19-23-28(30)31-24-26(7-3)20-9-6-2/h26-27H,5-24H2,1-4H3
InChIKeyDDGZCTKMHAYRKN-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.55
Rot. Bonds23

About 2-ethylhexyl 12-acetyloxyoctadecanoate

2-ethylhexyl 12-acetyloxyoctadecanoate (PubChem CID 3017290) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 2-ethylhexyl 12-acetyloxyoctadecanoate.

Molecular Properties

Compound Name2-ethylhexyl 12-acetyloxyoctadecanoate
PubChem CID3017290
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name2-ethylhexyl 12-acetyloxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCC(CC)CCCC)OC(C)=O
InChIInChI=1S/C28H54O4/c1-5-8-10-17-21-27(32-25(4)29)22-18-15-13-11-12-14-16-19-23-28(30)31-24-26(7-3)20-9-6-2/h26-27H,5-24H2,1-4H3
InChIKeyDDGZCTKMHAYRKN-UHFFFAOYSA-N
XLogP8.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 12-acetyloxyoctadecanoate?
The IUPAC name of 2-ethylhexyl 12-acetyloxyoctadecanoate (CID 3017290) is 2-ethylhexyl 12-acetyloxyoctadecanoate.
What is the SMILES notation for 2-ethylhexyl 12-acetyloxyoctadecanoate?
The canonical SMILES for 2-ethylhexyl 12-acetyloxyoctadecanoate is CCCCCCC(CCCCCCCCCCC(=O)OCC(CC)CCCC)OC(C)=O.
What is the InChIKey of 2-ethylhexyl 12-acetyloxyoctadecanoate?
The InChIKey is DDGZCTKMHAYRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-5-8-10-17-21-27(32-25(4)29)22-18-15-13-11-12-14-16-19-23-28(30)31-24-26(7-3)20-9-6-2/h26-27H,5-24H2,1-4H3.
What are the key properties of 2-ethylhexyl 12-acetyloxyoctadecanoate?
2-ethylhexyl 12-acetyloxyoctadecanoate has a molecular weight of 454.74 g/mol, XLogP of 8.55, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 12-acetyloxyoctadecanoate is sourced from PubChem (CID 3017290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).