4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid

C13H24O4 — CID 174901492

IUPAC4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid
SMILESC=CC1COC(C)(C)O1.CCCCCC(=O)O
InChIInChI=1S/C7H12O2.C6H12O2/c1-4-6-5-8-7(2,3)9-6;1-2-3-4-5-6(7)8/h4,6H,1,5H2,2-3H3;2-5H2,1H3,(H,7,8)
InChIKeyWVIXNKVHZNTLSU-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.98
Rot. Bonds5

About 4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid

4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid (PubChem CID 174901492) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid.

Molecular Properties

Compound Name4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid
PubChem CID174901492
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid
SMILESC=CC1COC(C)(C)O1.CCCCCC(=O)O
InChIInChI=1S/C7H12O2.C6H12O2/c1-4-6-5-8-7(2,3)9-6;1-2-3-4-5-6(7)8/h4,6H,1,5H2,2-3H3;2-5H2,1H3,(H,7,8)
InChIKeyWVIXNKVHZNTLSU-UHFFFAOYSA-N
XLogP2.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid?
The IUPAC name of 4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid (CID 174901492) is 4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid.
What is the SMILES notation for 4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid?
The canonical SMILES for 4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid is C=CC1COC(C)(C)O1.CCCCCC(=O)O.
What is the InChIKey of 4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid?
The InChIKey is WVIXNKVHZNTLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H12O2/c1-4-6-5-8-7(2,3)9-6;1-2-3-4-5-6(7)8/h4,6H,1,5H2,2-3H3;2-5H2,1H3,(H,7,8).
What are the key properties of 4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid?
4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,2-dimethyl-1,3-dioxolane;hexanoic acid is sourced from PubChem (CID 174901492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).