1-O-ethyl 4-O-(2-ethylbutyl) butanedioate

C12H22O4 — CID 91702414

IUPAC1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
SMILESCCOC(=O)CCC(=O)OCC(CC)CC
InChIInChI=1S/C12H22O4/c1-4-10(5-2)9-16-12(14)8-7-11(13)15-6-3/h10H,4-9H2,1-3H3
InChIKeyWIEOVJGAUIPMRM-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About 1-O-ethyl 4-O-(2-ethylbutyl) butanedioate

1-O-ethyl 4-O-(2-ethylbutyl) butanedioate (PubChem CID 91702414) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-ethylbutyl) butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
PubChem CID91702414
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
SMILESCCOC(=O)CCC(=O)OCC(CC)CC
InChIInChI=1S/C12H22O4/c1-4-10(5-2)9-16-12(14)8-7-11(13)15-6-3/h10H,4-9H2,1-3H3
InChIKeyWIEOVJGAUIPMRM-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-ethylbutyl) butanedioate
CID 87567542
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
ethyl 5-ethylheptanoate
CID 57319942
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
1-O-(2-ethylbutyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732372
2-ethylbutyl 12-methyltridecanoate
CID 24821354
bis(2-ethylbutyl) (2S)-2-aminobutanedioate
CID 139467200
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
5-O-(2-ethylbutyl) 1-O-tridecyl pentanedioate
CID 91707824
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
ethyl 3-iodopropanoate
CID 10911297

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(2-ethylbutyl) butanedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-ethylbutyl) butanedioate (CID 91702414) is 1-O-ethyl 4-O-(2-ethylbutyl) butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-ethylbutyl) butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-ethylbutyl) butanedioate is CCOC(=O)CCC(=O)OCC(CC)CC.
What is the InChIKey of 1-O-ethyl 4-O-(2-ethylbutyl) butanedioate?
The InChIKey is WIEOVJGAUIPMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-10(5-2)9-16-12(14)8-7-11(13)15-6-3/h10H,4-9H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-(2-ethylbutyl) butanedioate?
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-ethylbutyl) butanedioate is sourced from PubChem (CID 91702414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).