4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate

C12H22O5 — CID 174961620

IUPAC4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
SMILESCCCCC(C)OC(=O)C(O)CC(=O)OCC
InChIInChI=1S/C12H22O5/c1-4-6-7-9(3)17-12(15)10(13)8-11(14)16-5-2/h9-10,13H,4-8H2,1-3H3
InChIKeySSNPFHNRGIIIHG-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.42
Rot. Bonds8

About 4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate

4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate (PubChem CID 174961620) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
PubChem CID174961620
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
SMILESCCCCC(C)OC(=O)C(O)CC(=O)OCC
InChIInChI=1S/C12H22O5/c1-4-6-7-9(3)17-12(15)10(13)8-11(14)16-5-2/h9-10,13H,4-8H2,1-3H3
InChIKeySSNPFHNRGIIIHG-UHFFFAOYSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(1-hydroxyethyl)heptanoate
CID 154713788
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
hexan-2-yl propanoate
CID 54289868
decan-2-yl 2-hydroxypropanoate
CID 118918104
hexan-2-yl 2-methyl-3-oxobutanoate
CID 141115221
bis(1-chloropentyl) 2-hydroxybutanedioate
CID 174547129
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
ethyl 5-acetyloxyhexanoate
CID 529299
4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
CID 162441222
sodium;1,4-di(hexan-2-yloxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173069796
hexan-2-yl acetate;methane
CID 159910641
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate?
The IUPAC name of 4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate (CID 174961620) is 4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate is CCCCC(C)OC(=O)C(O)CC(=O)OCC.
What is the InChIKey of 4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate?
The InChIKey is SSNPFHNRGIIIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-6-7-9(3)17-12(15)10(13)8-11(14)16-5-2/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate?
4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate has a molecular weight of 246.30 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate is sourced from PubChem (CID 174961620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).