octyl 2-acetyloxyoctadecanoate

C28H54O4 — CID 22263370

IUPACoctyl 2-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OCCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-27(32-26(3)29)28(30)31-25-23-21-11-9-7-5-2/h27H,4-25H2,1-3H3
InChIKeySYGUZNZOIWWSTB-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.69
Rot. Bonds24

About octyl 2-acetyloxyoctadecanoate

octyl 2-acetyloxyoctadecanoate (PubChem CID 22263370) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is octyl 2-acetyloxyoctadecanoate.

Molecular Properties

Compound Nameoctyl 2-acetyloxyoctadecanoate
PubChem CID22263370
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Nameoctyl 2-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OCCCCCCCC
InChIInChI=1S/C28H54O4/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-27(32-26(3)29)28(30)31-25-23-21-11-9-7-5-2/h27H,4-25H2,1-3H3
InChIKeySYGUZNZOIWWSTB-UHFFFAOYSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.69
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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Related Compounds

Tricaprylin
CID 10850
Isopropyl Myristate
CID 8042
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Tricaprin
CID 69310
Triheptanoin
CID 69286
Tripalmitin
CID 11147
Trilaurin
CID 10851
Trimyristin
CID 11148
Tristearin
CID 11146
Glyceryl Tribehenate
CID 62726
Glycol Distearate
CID 61174

Frequently Asked Questions

What is the IUPAC name of octyl 2-acetyloxyoctadecanoate?
The IUPAC name of octyl 2-acetyloxyoctadecanoate (CID 22263370) is octyl 2-acetyloxyoctadecanoate.
What is the SMILES notation for octyl 2-acetyloxyoctadecanoate?
The canonical SMILES for octyl 2-acetyloxyoctadecanoate is CCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-acetyloxyoctadecanoate?
The InChIKey is SYGUZNZOIWWSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-24-27(32-26(3)29)28(30)31-25-23-21-11-9-7-5-2/h27H,4-25H2,1-3H3.
What are the key properties of octyl 2-acetyloxyoctadecanoate?
octyl 2-acetyloxyoctadecanoate has a molecular weight of 454.74 g/mol, XLogP of 8.69, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-acetyloxyoctadecanoate is sourced from PubChem (CID 22263370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).