7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid

C12H20O5 — CID 12760709

IUPAC7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid
SMILESCC1(C)OC(=O)C(CCCCCCC(=O)O)O1
InChIInChI=1S/C12H20O5/c1-12(2)16-9(11(15)17-12)7-5-3-4-6-8-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyXSDNVMLGVQAFTB-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.09
Rot. Bonds7

About 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid

7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid (PubChem CID 12760709) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid.

Molecular Properties

Compound Name7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid
PubChem CID12760709
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid
SMILESCC1(C)OC(=O)C(CCCCCCC(=O)O)O1
InChIInChI=1S/C12H20O5/c1-12(2)16-9(11(15)17-12)7-5-3-4-6-8-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyXSDNVMLGVQAFTB-UHFFFAOYSA-N
XLogP2.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 22038
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CID 611552
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alpha-Acetoxyoctanoic acid
CID 22420039
Lauroyl lactylate
CID 9951058
Myristoyl lactylic acid
CID 54489487
2-Acetoxytetracosanoic acid
CID 14681884
2-(Acetyloxy)docosanoic acid
CID 71350307
2-Propanoyloxy-docosanoic acid
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2-Acetoxy-eicosanoic acid
CID 150408619
Palmitoyllactic acid
CID 14860566

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid?
The IUPAC name of 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid (CID 12760709) is 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid.
What is the SMILES notation for 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid?
The canonical SMILES for 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid is CC1(C)OC(=O)C(CCCCCCC(=O)O)O1.
What is the InChIKey of 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid?
The InChIKey is XSDNVMLGVQAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-12(2)16-9(11(15)17-12)7-5-3-4-6-8-10(13)14/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid?
7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)heptanoic acid is sourced from PubChem (CID 12760709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).