dioxane;undecanoic acid

C15H30O4 — CID 174785577

IUPACdioxane;undecanoic acid
SMILESC1CCOOC1.CCCCCCCCCCC(=O)O
InChIInChI=1S/C11H22O2.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11(12)13;1-2-4-6-5-3-1/h2-10H2,1H3,(H,12,13);1-4H2
InChIKeyNXNCTJXQJROIEY-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.33
Rot. Bonds9

About dioxane;undecanoic acid

dioxane;undecanoic acid (PubChem CID 174785577) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is dioxane;undecanoic acid.

Molecular Properties

Compound Namedioxane;undecanoic acid
PubChem CID174785577
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Namedioxane;undecanoic acid
SMILESC1CCOOC1.CCCCCCCCCCC(=O)O
InChIInChI=1S/C11H22O2.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11(12)13;1-2-4-6-5-3-1/h2-10H2,1H3,(H,12,13);1-4H2
InChIKeyNXNCTJXQJROIEY-UHFFFAOYSA-N
XLogP4.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.33
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;tridecanoic acid
CID 174785517
hexanoic acid;oxirane
CID 159231946
CID 87085916
CID 87085916
CID 87086172
CID 87086172
CID 131879320
CID 131879320
CID 87384567
CID 87384567
henicosane;tetracontanoic acid
CID 175935348
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
bis(hexanedioic acid);bis(tridecane)
CID 173306988

Frequently Asked Questions

What is the IUPAC name of dioxane;undecanoic acid?
The IUPAC name of dioxane;undecanoic acid (CID 174785577) is dioxane;undecanoic acid.
What is the SMILES notation for dioxane;undecanoic acid?
The canonical SMILES for dioxane;undecanoic acid is C1CCOOC1.CCCCCCCCCCC(=O)O.
What is the InChIKey of dioxane;undecanoic acid?
The InChIKey is NXNCTJXQJROIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11(12)13;1-2-4-6-5-3-1/h2-10H2,1H3,(H,12,13);1-4H2.
What are the key properties of dioxane;undecanoic acid?
dioxane;undecanoic acid has a molecular weight of 274.40 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioxane;undecanoic acid is sourced from PubChem (CID 174785577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).