9,12,13-triacetyloxyoctadec-3-enoic acid

C24H40O8 — CID 173142572

IUPAC9,12,13-triacetyloxyoctadec-3-enoic acid
SMILESCCCCCC(OC(C)=O)C(CCC(CCCCC=CCC(=O)O)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H40O8/c1-5-6-10-14-22(31-19(3)26)23(32-20(4)27)17-16-21(30-18(2)25)13-11-8-7-9-12-15-24(28)29/h9,12,21-23H,5-8,10-11,13-17H2,1-4H3,(H,28,29)
InChIKeyMTRQYEUCIIWFIS-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.73
Rot. Bonds18

About 9,12,13-triacetyloxyoctadec-3-enoic acid

9,12,13-triacetyloxyoctadec-3-enoic acid (PubChem CID 173142572) has the molecular formula C24H40O8 and a molecular weight of 456.58 g/mol. Its IUPAC name is 9,12,13-triacetyloxyoctadec-3-enoic acid.

Molecular Properties

Compound Name9,12,13-triacetyloxyoctadec-3-enoic acid
PubChem CID173142572
Molecular FormulaC24H40O8
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name9,12,13-triacetyloxyoctadec-3-enoic acid
SMILESCCCCCC(OC(C)=O)C(CCC(CCCCC=CCC(=O)O)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H40O8/c1-5-6-10-14-22(31-19(3)26)23(32-20(4)27)17-16-21(30-18(2)25)13-11-8-7-9-12-15-24(28)29/h9,12,21-23H,5-8,10-11,13-17H2,1-4H3,(H,28,29)
InChIKeyMTRQYEUCIIWFIS-UHFFFAOYSA-N
XLogP4.73
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
icos-13-en-10-yl acetate
CID 175361590
tetradec-10-en-5-yl acetate
CID 54019946
(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
CID 138304511
[(Z)-1-hydroxytetradec-1-en-7-yl] acetate
CID 175011944
18-oxononadec-11-en-7-yl acetate
CID 76539164
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate
CID 157298820
heptadeca-14,16-dien-7-yl acetate
CID 145415265
octadeca-15,17-dien-6-yl acetate
CID 54472757
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
4-acetyloxynonanoic acid
CID 168891082

Frequently Asked Questions

What is the IUPAC name of 9,12,13-triacetyloxyoctadec-3-enoic acid?
The IUPAC name of 9,12,13-triacetyloxyoctadec-3-enoic acid (CID 173142572) is 9,12,13-triacetyloxyoctadec-3-enoic acid.
What is the SMILES notation for 9,12,13-triacetyloxyoctadec-3-enoic acid?
The canonical SMILES for 9,12,13-triacetyloxyoctadec-3-enoic acid is CCCCCC(OC(C)=O)C(CCC(CCCCC=CCC(=O)O)OC(C)=O)OC(C)=O.
What is the InChIKey of 9,12,13-triacetyloxyoctadec-3-enoic acid?
The InChIKey is MTRQYEUCIIWFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O8/c1-5-6-10-14-22(31-19(3)26)23(32-20(4)27)17-16-21(30-18(2)25)13-11-8-7-9-12-15-24(28)29/h9,12,21-23H,5-8,10-11,13-17H2,1-4H3,(H,28,29).
What are the key properties of 9,12,13-triacetyloxyoctadec-3-enoic acid?
9,12,13-triacetyloxyoctadec-3-enoic acid has a molecular weight of 456.58 g/mol, XLogP of 4.73, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,13-triacetyloxyoctadec-3-enoic acid is sourced from PubChem (CID 173142572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).