butyl 1,4-dioxane-2-carboxylate

C9H16O4 — CID 112727937

IUPACbutyl 1,4-dioxane-2-carboxylate
SMILESCCCCOC(=O)C1COCCO1
InChIInChI=1S/C9H16O4/c1-2-3-4-13-9(10)8-7-11-5-6-12-8/h8H,2-7H2,1H3
InChIKeyBINSIAWZTJJRTG-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.75
Rot. Bonds4

About butyl 1,4-dioxane-2-carboxylate

butyl 1,4-dioxane-2-carboxylate (PubChem CID 112727937) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is butyl 1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namebutyl 1,4-dioxane-2-carboxylate
PubChem CID112727937
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namebutyl 1,4-dioxane-2-carboxylate
SMILESCCCCOC(=O)C1COCCO1
InChIInChI=1S/C9H16O4/c1-2-3-4-13-9(10)8-7-11-5-6-12-8/h8H,2-7H2,1H3
InChIKeyBINSIAWZTJJRTG-UHFFFAOYSA-N
XLogP0.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl oxirane-2-carboxylate
CID 57150348
1-(1,4-dioxan-2-yl)tridecan-1-one
CID 65350783
butyl 1,3-oxathiolane-2-carboxylate
CID 23338930
butyl (2R)-3,6-dihydro-2H-pyran-2-carboxylate
CID 71441286
hexyl oxolane-3-carboxylate
CID 176908838
butyl 2-octyl-1,3-dioxolane-4-carboxylate
CID 157155463
pentyl oxane-3-carboxylate
CID 142409111
formic acid;methyl 1,4-dioxane-2-carboxylate
CID 143754061
butoxycarbonyl 4-methylmorpholine-3-carboxylate
CID 174915013
butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate
CID 66827568
3-(propylamino)propyl oxolane-2-carboxylate
CID 82532736
butyl hexadecanoate;oxirane
CID 174596591

Frequently Asked Questions

What is the IUPAC name of butyl 1,4-dioxane-2-carboxylate?
The IUPAC name of butyl 1,4-dioxane-2-carboxylate (CID 112727937) is butyl 1,4-dioxane-2-carboxylate.
What is the SMILES notation for butyl 1,4-dioxane-2-carboxylate?
The canonical SMILES for butyl 1,4-dioxane-2-carboxylate is CCCCOC(=O)C1COCCO1.
What is the InChIKey of butyl 1,4-dioxane-2-carboxylate?
The InChIKey is BINSIAWZTJJRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-3-4-13-9(10)8-7-11-5-6-12-8/h8H,2-7H2,1H3.
What are the key properties of butyl 1,4-dioxane-2-carboxylate?
butyl 1,4-dioxane-2-carboxylate has a molecular weight of 188.22 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,4-dioxane-2-carboxylate is sourced from PubChem (CID 112727937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).