12-acetyloxyoctadecanoate

C20H37O4- — CID 23370708

IUPAC12-acetyloxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)[O-])OC(C)=O
InChIInChI=1S/C20H38O4/c1-3-4-5-12-15-19(24-18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h19H,3-17H2,1-2H3,(H,22,23)/p-1
InChIKeyKWUXACZIGUKKOV-UHFFFAOYSA-M
MW341.51 g/mol
LogP4.54
Rot. Bonds17

About 12-acetyloxyoctadecanoate

12-acetyloxyoctadecanoate (PubChem CID 23370708) has the molecular formula C20H37O4- and a molecular weight of 341.51 g/mol. Its IUPAC name is 12-acetyloxyoctadecanoate.

Molecular Properties

Compound Name12-acetyloxyoctadecanoate
PubChem CID23370708
Molecular FormulaC20H37O4-
Molecular Weight341.51 g/mol
Exact Mass341.27
IUPAC Name12-acetyloxyoctadecanoate
SMILESCCCCCCC(CCCCCCCCCCC(=O)[O-])OC(C)=O
InChIInChI=1S/C20H38O4/c1-3-4-5-12-15-19(24-18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h19H,3-17H2,1-2H3,(H,22,23)/p-1
InChIKeyKWUXACZIGUKKOV-UHFFFAOYSA-M
XLogP4.54
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 54.54
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

13-hexadecanoyloxyoctadecanoate
CID 86290203
9-acetyloxydocosanoic acid
CID 86038226
9-acetyloxyhexadecanoic acid
CID 134813994
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101301008
bis(6-acetyloxy-9-phenylmethoxyoctadecanoate);barium(2+)
CID 101300866
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate
CID 157298820
[(3S)-nonan-3-yl] acetate
CID 76967958
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991

Frequently Asked Questions

What is the IUPAC name of 12-acetyloxyoctadecanoate?
The IUPAC name of 12-acetyloxyoctadecanoate (CID 23370708) is 12-acetyloxyoctadecanoate.
What is the SMILES notation for 12-acetyloxyoctadecanoate?
The canonical SMILES for 12-acetyloxyoctadecanoate is CCCCCCC(CCCCCCCCCCC(=O)[O-])OC(C)=O.
What is the InChIKey of 12-acetyloxyoctadecanoate?
The InChIKey is KWUXACZIGUKKOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O4/c1-3-4-5-12-15-19(24-18(2)21)16-13-10-8-6-7-9-11-14-17-20(22)23/h19H,3-17H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 12-acetyloxyoctadecanoate?
12-acetyloxyoctadecanoate has a molecular weight of 341.51 g/mol, XLogP of 4.54, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyloxyoctadecanoate is sourced from PubChem (CID 23370708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).