2,3-bis(2-ethylhexanoyloxy)butanedioic acid

C20H34O8 — CID 19746940

IUPAC2,3-bis(2-ethylhexanoyloxy)butanedioic acid
SMILESCCCCC(CC)C(=O)OC(C(=O)O)C(OC(=O)C(CC)CCCC)C(=O)O
InChIInChI=1S/C20H34O8/c1-5-9-11-13(7-3)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14(8-4)12-10-6-2/h13-16H,5-12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyGMIYGFWIRNMCCX-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.41
Rot. Bonds15

About 2,3-bis(2-ethylhexanoyloxy)butanedioic acid

2,3-bis(2-ethylhexanoyloxy)butanedioic acid (PubChem CID 19746940) has the molecular formula C20H34O8 and a molecular weight of 402.48 g/mol. Its IUPAC name is 2,3-bis(2-ethylhexanoyloxy)butanedioic acid.

Molecular Properties

Compound Name2,3-bis(2-ethylhexanoyloxy)butanedioic acid
PubChem CID19746940
Molecular FormulaC20H34O8
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Name2,3-bis(2-ethylhexanoyloxy)butanedioic acid
SMILESCCCCC(CC)C(=O)OC(C(=O)O)C(OC(=O)C(CC)CCCC)C(=O)O
InChIInChI=1S/C20H34O8/c1-5-9-11-13(7-3)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14(8-4)12-10-6-2/h13-16H,5-12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyGMIYGFWIRNMCCX-UHFFFAOYSA-N
XLogP3.41
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-hydroxyethyl 2-ethylhexanoate
CID 22112693
pentan-3-yl 2-ethylhexanoate
CID 22213614
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
copper 2-ethylhexanoic acid
CID 54604905
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-ethylhexanoyloxy)butanedioic acid?
The IUPAC name of 2,3-bis(2-ethylhexanoyloxy)butanedioic acid (CID 19746940) is 2,3-bis(2-ethylhexanoyloxy)butanedioic acid.
What is the SMILES notation for 2,3-bis(2-ethylhexanoyloxy)butanedioic acid?
The canonical SMILES for 2,3-bis(2-ethylhexanoyloxy)butanedioic acid is CCCCC(CC)C(=O)OC(C(=O)O)C(OC(=O)C(CC)CCCC)C(=O)O.
What is the InChIKey of 2,3-bis(2-ethylhexanoyloxy)butanedioic acid?
The InChIKey is GMIYGFWIRNMCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O8/c1-5-9-11-13(7-3)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14(8-4)12-10-6-2/h13-16H,5-12H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2,3-bis(2-ethylhexanoyloxy)butanedioic acid?
2,3-bis(2-ethylhexanoyloxy)butanedioic acid has a molecular weight of 402.48 g/mol, XLogP of 3.41, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-ethylhexanoyloxy)butanedioic acid is sourced from PubChem (CID 19746940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).