dioxane;tridecanoic acid

C17H34O4 — CID 174785517

IUPACdioxane;tridecanoic acid
SMILESC1CCOOC1.CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C13H26O2.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;1-2-4-6-5-3-1/h2-12H2,1H3,(H,14,15);1-4H2
InChIKeyDTKLYJSEQFRNKK-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.11
Rot. Bonds11

About dioxane;tridecanoic acid

dioxane;tridecanoic acid (PubChem CID 174785517) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is dioxane;tridecanoic acid.

Molecular Properties

Compound Namedioxane;tridecanoic acid
PubChem CID174785517
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Namedioxane;tridecanoic acid
SMILESC1CCOOC1.CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C13H26O2.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;1-2-4-6-5-3-1/h2-12H2,1H3,(H,14,15);1-4H2
InChIKeyDTKLYJSEQFRNKK-UHFFFAOYSA-N
XLogP5.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dioxane;undecanoic acid
CID 174785577
hexanoic acid;oxirane
CID 159231946
CID 87086172
CID 87086172
CID 131879320
CID 131879320
CID 87085916
CID 87085916
CID 87384567
CID 87384567
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096

Frequently Asked Questions

What is the IUPAC name of dioxane;tridecanoic acid?
The IUPAC name of dioxane;tridecanoic acid (CID 174785517) is dioxane;tridecanoic acid.
What is the SMILES notation for dioxane;tridecanoic acid?
The canonical SMILES for dioxane;tridecanoic acid is C1CCOOC1.CCCCCCCCCCCCC(=O)O.
What is the InChIKey of dioxane;tridecanoic acid?
The InChIKey is DTKLYJSEQFRNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;1-2-4-6-5-3-1/h2-12H2,1H3,(H,14,15);1-4H2.
What are the key properties of dioxane;tridecanoic acid?
dioxane;tridecanoic acid has a molecular weight of 302.46 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxane;tridecanoic acid is sourced from PubChem (CID 174785517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).