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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Related Compounds

[2-Acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate
CID 162911237
5-Decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
CID 162929241
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate
CID 134930823
(4aS,8aR)-4a-methyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-one
CID 134989504
2H-Pyran-2-one, 6,6'-(1,17-heptadecanediyl)bis(tetrahydro-4-(2-methylpropyl)-
CID 157705
8-Methyl-hexahydro-pyrano[3,2-b]pyran-2-one
CID 558894
(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411302
Methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate
CID 57256972
[(1R,2R)-1-[(3aR,7aR)-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl]-1-acetyloxybutan-2-yl] acetate
CID 58153190
ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate
CID 58633645
(1S,14R,16S,17R,18R)-16,17,18-trimethyl-2,7,12,15-tetraoxatricyclo[12.4.0.06,8]octadecane-3,11-dione
CID 58743209

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).