(1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate

C27H48O9 — CID 162881509

IUPAC(1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate
SMILESCCCCCCCCCCCC(CCCC(CC(=O)OC(CO)COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H48O9/c1-5-6-7-8-9-10-11-12-13-15-24(34-22(3)30)16-14-17-25(35-23(4)31)18-27(32)36-26(19-28)20-33-21(2)29/h24-26,28H,5-20H2,1-4H3
InChIKeyUUMYGAVEBJQKTI-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.80
Rot. Bonds22

About (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate

(1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate (PubChem CID 162881509) has the molecular formula C27H48O9 and a molecular weight of 516.67 g/mol. Its IUPAC name is (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate.

Molecular Properties

Compound Name(1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate
PubChem CID162881509
Molecular FormulaC27H48O9
Molecular Weight516.67 g/mol
Exact Mass516.33
IUPAC Name(1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate
SMILESCCCCCCCCCCCC(CCCC(CC(=O)OC(CO)COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H48O9/c1-5-6-7-8-9-10-11-12-13-15-24(34-22(3)30)16-14-17-25(35-23(4)31)18-27(32)36-26(19-28)20-33-21(2)29/h24-26,28H,5-20H2,1-4H3
InChIKeyUUMYGAVEBJQKTI-UHFFFAOYSA-N
XLogP4.80
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate
CID 163041270
(1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate
CID 14451250
(1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate
CID 138248511
(1-acetyloxy-3-hydroxypropan-2-yl) docosanoate
CID 138137930
[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate
CID 175436595
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
16-hydroxyhexadecan-8-yl acetate
CID 175427631
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate
CID 138171413
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate
CID 138242458
(3R)-3-acetyloxynonanoic acid
CID 54016264
2,3-diacetyloxypropyl 2-methyltetradecanoate
CID 71388381
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate?
The IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate (CID 162881509) is (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate.
What is the SMILES notation for (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate?
The canonical SMILES for (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate is CCCCCCCCCCCC(CCCC(CC(=O)OC(CO)COC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate?
The InChIKey is UUMYGAVEBJQKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O9/c1-5-6-7-8-9-10-11-12-13-15-24(34-22(3)30)16-14-17-25(35-23(4)31)18-27(32)36-26(19-28)20-33-21(2)29/h24-26,28H,5-20H2,1-4H3.
What are the key properties of (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate?
(1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate has a molecular weight of 516.67 g/mol, XLogP of 4.80, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate is sourced from PubChem (CID 162881509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).