1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate

C16H28O6 — CID 91708604

IUPAC1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C16H28O6/c1-3-5-9-21-14(17)7-6-8-15(18)22-12-16(4-2)10-19-13-20-11-16/h3-13H2,1-2H3
InChIKeyOHLJAXDZMRMVDR-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.44
Rot. Bonds10

About 1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate

1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate (PubChem CID 91708604) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
PubChem CID91708604
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C16H28O6/c1-3-5-9-21-14(17)7-6-8-15(18)22-12-16(4-2)10-19-13-20-11-16/h3-13H2,1-2H3
InChIKeyOHLJAXDZMRMVDR-UHFFFAOYSA-N
XLogP2.44
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The IUPAC name of 1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate (CID 91708604) is 1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate is CCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1.
What is the InChIKey of 1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The InChIKey is OHLJAXDZMRMVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-3-5-9-21-14(17)7-6-8-15(18)22-12-16(4-2)10-19-13-20-11-16/h3-13H2,1-2H3.
What are the key properties of 1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate has a molecular weight of 316.39 g/mol, XLogP of 2.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate is sourced from PubChem (CID 91708604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).