acetic acid;dioxane;hexane;toluene

C19H34O4 — CID 173040732

IUPACacetic acid;dioxane;hexane;toluene
SMILESC1CCOOC1.CC(=O)O.CCCCCC.Cc1ccccc1
InChIInChI=1S/C7H8.C6H14.C4H8O2.C2H4O2/c1-7-5-3-2-4-6-7;1-3-5-6-4-2;1-2-4-6-5-3-1;1-2(3)4/h2-6H,1H3;3-6H2,1-2H3;1-4H2;1H3,(H,3,4)
InChIKeyPCUOKKMOMDOTAD-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.40
Rot. Bonds3

About acetic acid;dioxane;hexane;toluene

acetic acid;dioxane;hexane;toluene (PubChem CID 173040732) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is acetic acid;dioxane;hexane;toluene.

Molecular Properties

Compound Nameacetic acid;dioxane;hexane;toluene
PubChem CID173040732
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Nameacetic acid;dioxane;hexane;toluene
SMILESC1CCOOC1.CC(=O)O.CCCCCC.Cc1ccccc1
InChIInChI=1S/C7H8.C6H14.C4H8O2.C2H4O2/c1-7-5-3-2-4-6-7;1-3-5-6-4-2;1-2-4-6-5-3-1;1-2(3)4/h2-6H,1H3;3-6H2,1-2H3;1-4H2;1H3,(H,3,4)
InChIKeyPCUOKKMOMDOTAD-UHFFFAOYSA-N
XLogP5.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.40
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

butan-2-one;oxolane;toluene
CID 172857535
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CID 160959480
bis(heptane);toluene
CID 157306102
butan-2-one;cyclohexane;toluene
CID 19748634
ethane;heptane;toluene
CID 145106448
decane;sulfane;toluene
CID 157105742
acetic acid;toluene;hydrate
CID 158738724
acetic acid;benzene;ethane;toluene
CID 90764441
hexane;propan-2-ol;toluene
CID 70146833
dioxane;undecanoic acid
CID 174785577
dioxane;tridecanoic acid
CID 174785517
octanoyl chloride;toluene
CID 175179204

Frequently Asked Questions

What is the IUPAC name of acetic acid;dioxane;hexane;toluene?
The IUPAC name of acetic acid;dioxane;hexane;toluene (CID 173040732) is acetic acid;dioxane;hexane;toluene.
What is the SMILES notation for acetic acid;dioxane;hexane;toluene?
The canonical SMILES for acetic acid;dioxane;hexane;toluene is C1CCOOC1.CC(=O)O.CCCCCC.Cc1ccccc1.
What is the InChIKey of acetic acid;dioxane;hexane;toluene?
The InChIKey is PCUOKKMOMDOTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6H14.C4H8O2.C2H4O2/c1-7-5-3-2-4-6-7;1-3-5-6-4-2;1-2-4-6-5-3-1;1-2(3)4/h2-6H,1H3;3-6H2,1-2H3;1-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;dioxane;hexane;toluene?
acetic acid;dioxane;hexane;toluene has a molecular weight of 326.48 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dioxane;hexane;toluene is sourced from PubChem (CID 173040732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).