12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid

C19H30O7 — CID 19885961

IUPAC12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid
SMILESCC(=O)OC(CCCCCCCCCC(C)C(=O)O)C1=CC(=O)OC1O
InChIInChI=1S/C19H30O7/c1-13(18(22)23)10-8-6-4-3-5-7-9-11-16(25-14(2)20)15-12-17(21)26-19(15)24/h12-13,16,19,24H,3-11H2,1-2H3,(H,22,23)
InChIKeyMZTVFTYNGFHKED-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.95
Rot. Bonds13

About 12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid

12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid (PubChem CID 19885961) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is 12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid.

Molecular Properties

Compound Name12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid
PubChem CID19885961
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid
SMILESCC(=O)OC(CCCCCCCCCC(C)C(=O)O)C1=CC(=O)OC1O
InChIInChI=1S/C19H30O7/c1-13(18(22)23)10-8-6-4-3-5-7-9-11-16(25-14(2)20)15-12-17(21)26-19(15)24/h12-13,16,19,24H,3-11H2,1-2H3,(H,22,23)
InChIKeyMZTVFTYNGFHKED-UHFFFAOYSA-N
XLogP2.95
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid?
The IUPAC name of 12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid (CID 19885961) is 12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid.
What is the SMILES notation for 12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid?
The canonical SMILES for 12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid is CC(=O)OC(CCCCCCCCCC(C)C(=O)O)C1=CC(=O)OC1O.
What is the InChIKey of 12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid?
The InChIKey is MZTVFTYNGFHKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7/c1-13(18(22)23)10-8-6-4-3-5-7-9-11-16(25-14(2)20)15-12-17(21)26-19(15)24/h12-13,16,19,24H,3-11H2,1-2H3,(H,22,23).
What are the key properties of 12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid?
12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid has a molecular weight of 370.44 g/mol, XLogP of 2.95, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyloxy-12-(2-hydroxy-5-oxo-2H-furan-3-yl)-2-methyldodecanoic acid is sourced from PubChem (CID 19885961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).