octan-3-yl 2-acetyloxyoctadecanoate

C28H54O4 — CID 21218359

IUPACoctan-3-yl 2-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OC(CC)CCCCC
InChIInChI=1S/C28H54O4/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-22-24-27(31-25(4)29)28(30)32-26(7-3)23-21-9-6-2/h26-27H,5-24H2,1-4H3
InChIKeyFUCLRROHVMEPQZ-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.69
Rot. Bonds23

About octan-3-yl 2-acetyloxyoctadecanoate

octan-3-yl 2-acetyloxyoctadecanoate (PubChem CID 21218359) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is octan-3-yl 2-acetyloxyoctadecanoate.

Molecular Properties

Compound Nameoctan-3-yl 2-acetyloxyoctadecanoate
PubChem CID21218359
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Nameoctan-3-yl 2-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OC(CC)CCCCC
InChIInChI=1S/C28H54O4/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-22-24-27(31-25(4)29)28(30)32-26(7-3)23-21-9-6-2/h26-27H,5-24H2,1-4H3
InChIKeyFUCLRROHVMEPQZ-UHFFFAOYSA-N
XLogP8.69
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 ≤ 58.69
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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Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-acetyloxyoctadecanoate?
The IUPAC name of octan-3-yl 2-acetyloxyoctadecanoate (CID 21218359) is octan-3-yl 2-acetyloxyoctadecanoate.
What is the SMILES notation for octan-3-yl 2-acetyloxyoctadecanoate?
The canonical SMILES for octan-3-yl 2-acetyloxyoctadecanoate is CCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OC(CC)CCCCC.
What is the InChIKey of octan-3-yl 2-acetyloxyoctadecanoate?
The InChIKey is FUCLRROHVMEPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-22-24-27(31-25(4)29)28(30)32-26(7-3)23-21-9-6-2/h26-27H,5-24H2,1-4H3.
What are the key properties of octan-3-yl 2-acetyloxyoctadecanoate?
octan-3-yl 2-acetyloxyoctadecanoate has a molecular weight of 454.74 g/mol, XLogP of 8.69, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-acetyloxyoctadecanoate is sourced from PubChem (CID 21218359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).