1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate

C11H18O6 — CID 141453632

IUPAC1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate
SMILESCCCCOC(=O)CC(=O)OC1COCOC1
InChIInChI=1S/C11H18O6/c1-2-3-4-16-10(12)5-11(13)17-9-6-14-8-15-7-9/h9H,2-8H2,1H3
InChIKeyYPFSMTZANBNYCL-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.64
Rot. Bonds6

About 1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate

1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate (PubChem CID 141453632) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate
PubChem CID141453632
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate
SMILESCCCCOC(=O)CC(=O)OC1COCOC1
InChIInChI=1S/C11H18O6/c1-2-3-4-16-10(12)5-11(13)17-9-6-14-8-15-7-9/h9H,2-8H2,1H3
InChIKeyYPFSMTZANBNYCL-UHFFFAOYSA-N
XLogP0.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-O-(1,3-dioxan-5-yl) 1-O-ethyl hexanedioate
CID 141453634
oxetan-3-yl pentanoate
CID 54206985
dioctyl propanedioate;titanium
CID 174779164
butyl hexadecanoate;oxirane
CID 174596591
3-butoxy-3-oxopropanoic acid
CID 21201188
5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate
CID 141453639
butyl 3-oxodecanoate
CID 101282177
dibutyl heptadecanedioate
CID 87117348
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
butane;1-O-heptyl 3-O-morpholin-4-yl propanedioate
CID 67683547
octyl 4-methyl-3-oxopentanoate
CID 141473290

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate?
The IUPAC name of 1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate (CID 141453632) is 1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate?
The canonical SMILES for 1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate is CCCCOC(=O)CC(=O)OC1COCOC1.
What is the InChIKey of 1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate?
The InChIKey is YPFSMTZANBNYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-2-3-4-16-10(12)5-11(13)17-9-6-14-8-15-7-9/h9H,2-8H2,1H3.
What are the key properties of 1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate?
1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate has a molecular weight of 246.26 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(1,3-dioxan-5-yl) propanedioate is sourced from PubChem (CID 141453632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).