ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate

C16H30O5 — CID 122517268

IUPACethyl 2-butyl-3-ethoxycarbonyloxyheptanoate
SMILESCCCCC(OC(=O)OCC)C(CCCC)C(=O)OCC
InChIInChI=1S/C16H30O5/c1-5-9-11-13(15(17)19-7-3)14(12-10-6-2)21-16(18)20-8-4/h13-14H,5-12H2,1-4H3
InChIKeyLGHCXIPUVHDVBE-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.09
Rot. Bonds11

About ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate

ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate (PubChem CID 122517268) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate.

Molecular Properties

Compound Nameethyl 2-butyl-3-ethoxycarbonyloxyheptanoate
PubChem CID122517268
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Nameethyl 2-butyl-3-ethoxycarbonyloxyheptanoate
SMILESCCCCC(OC(=O)OCC)C(CCCC)C(=O)OCC
InChIInChI=1S/C16H30O5/c1-5-9-11-13(15(17)19-7-3)14(12-10-6-2)21-16(18)20-8-4/h13-14H,5-12H2,1-4H3
InChIKeyLGHCXIPUVHDVBE-UHFFFAOYSA-N
XLogP4.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1-ethoxycarbonyloxyethyl)hexanoate
CID 134283844
ethyl 3-ethoxycarbonyloxy-2-propylpentanoate
CID 122517341
2-(1-ethoxycarbonyloxyethyl)hexanoic acid
CID 122517241
2-chloro-3-ethoxycarbonylheptanoic acid
CID 88761756
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
ethane;ethyl heptan-4-yl carbonate
CID 143752690
ethyl 2-methylpentan-3-yl carbonate
CID 23451734
ethyl 1-trimethylsilylhept-1-yn-3-yl carbonate
CID 10988906
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate?
The IUPAC name of ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate (CID 122517268) is ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate.
What is the SMILES notation for ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate?
The canonical SMILES for ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate is CCCCC(OC(=O)OCC)C(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate?
The InChIKey is LGHCXIPUVHDVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-5-9-11-13(15(17)19-7-3)14(12-10-6-2)21-16(18)20-8-4/h13-14H,5-12H2,1-4H3.
What are the key properties of ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate?
ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate has a molecular weight of 302.41 g/mol, XLogP of 4.09, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate is sourced from PubChem (CID 122517268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).