12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid

C18H30O8 — CID 87662176

IUPAC12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid
SMILESCC(=O)OCOC(=O)C(CCCCCCCCCC(=O)O)COC(C)=O
InChIInChI=1S/C18H30O8/c1-14(19)24-12-16(18(23)26-13-25-15(2)20)10-8-6-4-3-5-7-9-11-17(21)22/h16H,3-13H2,1-2H3,(H,21,22)
InChIKeyZJQJEANAPSKIAB-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.83
Rot. Bonds15

About 12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid

12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid (PubChem CID 87662176) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is 12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid.

Molecular Properties

Compound Name12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid
PubChem CID87662176
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid
SMILESCC(=O)OCOC(=O)C(CCCCCCCCCC(=O)O)COC(C)=O
InChIInChI=1S/C18H30O8/c1-14(19)24-12-16(18(23)26-13-25-15(2)20)10-8-6-4-3-5-7-9-11-17(21)22/h16H,3-13H2,1-2H3,(H,21,22)
InChIKeyZJQJEANAPSKIAB-UHFFFAOYSA-N
XLogP2.83
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

10-oxo-10-(propanoyloxymethoxy)-9-(propanoyloxymethyl)decanoic acid
CID 87661283
11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid
CID 87662488
10-(benzoyloxymethoxy)-9-(benzoyloxymethyl)-10-oxodecanoic acid
CID 69022993
10-oxo-10-(phenylmethoxycarbonyloxymethoxy)-9-(phenylmethoxycarbonyloxymethyl)decanoic acid
CID 69026786
8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid
CID 68807133
13-(dimethylamino)-11-[2-(dimethylamino)propoxycarbonyl]tetradecanoic acid
CID 88749272
22-acetyloxydocosanoic acid
CID 91481566
13-acetyloxytridecanoic acid
CID 10084643
11-octoxycarbonylheptadecanoic acid
CID 22496673
9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
CID 18354793
19-methylheptatriacontanedioic acid
CID 141009772
henicosane-1,11,21-tricarboxylic acid
CID 12632759

Frequently Asked Questions

What is the IUPAC name of 12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid?
The IUPAC name of 12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid (CID 87662176) is 12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid.
What is the SMILES notation for 12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid?
The canonical SMILES for 12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid is CC(=O)OCOC(=O)C(CCCCCCCCCC(=O)O)COC(C)=O.
What is the InChIKey of 12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid?
The InChIKey is ZJQJEANAPSKIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8/c1-14(19)24-12-16(18(23)26-13-25-15(2)20)10-8-6-4-3-5-7-9-11-17(21)22/h16H,3-13H2,1-2H3,(H,21,22).
What are the key properties of 12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid?
12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid has a molecular weight of 374.43 g/mol, XLogP of 2.83, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(acetyloxymethoxy)-11-(acetyloxymethyl)-12-oxododecanoic acid is sourced from PubChem (CID 87662176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).