ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate

C17H30O6 — CID 70214323

IUPACethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate
SMILESCCOC(=O)CC(CCC(C)C1COCCO1)C1COCCO1
InChIInChI=1S/C17H30O6/c1-3-21-17(18)10-14(16-12-20-7-9-23-16)5-4-13(2)15-11-19-6-8-22-15/h13-16H,3-12H2,1-2H3
InChIKeyLURMORUCFONGNZ-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.80
Rot. Bonds8

About ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate

ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate (PubChem CID 70214323) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate.

Molecular Properties

Compound Nameethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate
PubChem CID70214323
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Nameethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate
SMILESCCOC(=O)CC(CCC(C)C1COCCO1)C1COCCO1
InChIInChI=1S/C17H30O6/c1-3-21-17(18)10-14(16-12-20-7-9-23-16)5-4-13(2)15-11-19-6-8-22-15/h13-16H,3-12H2,1-2H3
InChIKeyLURMORUCFONGNZ-UHFFFAOYSA-N
XLogP1.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate?
The IUPAC name of ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate (CID 70214323) is ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate.
What is the SMILES notation for ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate?
The canonical SMILES for ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate is CCOC(=O)CC(CCC(C)C1COCCO1)C1COCCO1.
What is the InChIKey of ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate?
The InChIKey is LURMORUCFONGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-3-21-17(18)10-14(16-12-20-7-9-23-16)5-4-13(2)15-11-19-6-8-22-15/h13-16H,3-12H2,1-2H3.
What are the key properties of ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate?
ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate has a molecular weight of 330.42 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-bis(1,4-dioxan-2-yl)heptanoate is sourced from PubChem (CID 70214323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).