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

C14H24O6 — CID 91718127

IUPAC1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
SMILESCCOC(=O)CCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C14H24O6/c1-3-14(8-17-11-18-9-14)10-20-13(16)7-5-6-12(15)19-4-2/h3-11H2,1-2H3
InChIKeyWOPHSFJGVZIHHI-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.66
Rot. Bonds8

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

1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate (PubChem CID 91718127) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
PubChem CID91718127
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
SMILESCCOC(=O)CCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C14H24O6/c1-3-14(8-17-11-18-9-14)10-20-13(16)7-5-6-12(15)19-4-2/h3-11H2,1-2H3
InChIKeyWOPHSFJGVZIHHI-UHFFFAOYSA-N
XLogP1.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate (CID 91718127) is 1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate is CCOC(=O)CCCC(=O)OCC1(CC)COCOC1.
What is the InChIKey of 1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The InChIKey is WOPHSFJGVZIHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-3-14(8-17-11-18-9-14)10-20-13(16)7-5-6-12(15)19-4-2/h3-11H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate has a molecular weight of 288.34 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate is sourced from PubChem (CID 91718127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).