tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate

C24H42O6 — CID 6373092

IUPACtris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCCC(CC)COC(=O)/C=C(/CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC
InChIInChI=1S/C24H42O6/c1-7-18(8-2)15-28-22(25)13-21(24(27)30-17-20(11-5)12-6)14-23(26)29-16-19(9-3)10-4/h13,18-20H,7-12,14-17H2,1-6H3/b21-13-
InChIKeyTYCAEUFHSJDSES-BKUYFWCQSA-N
MW426.59 g/mol
LogP5.24
Rot. Bonds16

About tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate

tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 6373092) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID6373092
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Nametris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCCC(CC)COC(=O)/C=C(/CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC
InChIInChI=1S/C24H42O6/c1-7-18(8-2)15-28-22(25)13-21(24(27)30-17-20(11-5)12-6)14-23(26)29-16-19(9-3)10-4/h13,18-20H,7-12,14-17H2,1-6H3/b21-13-
InChIKeyTYCAEUFHSJDSES-BKUYFWCQSA-N
XLogP5.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 92522910
bis(2-ethylbutyl) butanedioate
CID 87567542
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate
CID 91698457
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
bis(2-ethylbutyl) (2S)-2-aminobutanedioate
CID 139467200
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
3-O-[3-[3-(2-ethylbutoxy)-3-oxopropanoyl]oxy-2,2-dimethylpropyl] 1-O-(2-ethylbutyl) propanedioate;1-O-(2-ethylbutyl) 3-O-[2-ethyl-2-[[3-(2-ethylbutoxy)-3-oxopropanoyl]oxymethyl]butyl] propanedioate
CID 160798732

Frequently Asked Questions

What is the IUPAC name of tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate (CID 6373092) is tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate is CCC(CC)COC(=O)/C=C(/CC(=O)OCC(CC)CC)C(=O)OCC(CC)CC.
What is the InChIKey of tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is TYCAEUFHSJDSES-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H42O6/c1-7-18(8-2)15-28-22(25)13-21(24(27)30-17-20(11-5)12-6)14-23(26)29-16-19(9-3)10-4/h13,18-20H,7-12,14-17H2,1-6H3/b21-13-.
What are the key properties of tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate?
tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 426.59 g/mol, XLogP of 5.24, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 6373092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).