2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate

C27H48O8 — CID 20725980

IUPAC2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H48O8/c1-5-6-7-14-17-25(34-23(3)29)18-15-12-10-8-9-11-13-16-19-27(31)33-21-26(35-24(4)30)20-32-22(2)28/h25-26H,5-21H2,1-4H3
InChIKeyYOFNHFCYYYNJPN-UHFFFAOYSA-N
MW500.67 g/mol
LogP5.83
Rot. Bonds22

About 2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate

2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate (PubChem CID 20725980) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is 2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate.

Molecular Properties

Compound Name2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate
PubChem CID20725980
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Name2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H48O8/c1-5-6-7-14-17-25(34-23(3)29)18-15-12-10-8-9-11-13-16-19-27(31)33-21-26(35-24(4)30)20-32-22(2)28/h25-26H,5-21H2,1-4H3
InChIKeyYOFNHFCYYYNJPN-UHFFFAOYSA-N
XLogP5.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
Monostearin
CID 24699
Propylene Glycol Monostearate
CID 14878
Glyceryl Myristate
CID 79050
Triheptanoin
CID 69286
2-Palmitoylglycerol
CID 123409
Tripalmitin
CID 11147
Trilaurin
CID 10851

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate?
The IUPAC name of 2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate (CID 20725980) is 2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate.
What is the SMILES notation for 2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate?
The canonical SMILES for 2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate is CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of 2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate?
The InChIKey is YOFNHFCYYYNJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O8/c1-5-6-7-14-17-25(34-23(3)29)18-15-12-10-8-9-11-13-16-19-27(31)33-21-26(35-24(4)30)20-32-22(2)28/h25-26H,5-21H2,1-4H3.
What are the key properties of 2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate?
2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate has a molecular weight of 500.67 g/mol, XLogP of 5.83, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxypropyl 12-acetyloxyoctadecanoate is sourced from PubChem (CID 20725980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).