1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate

C30H54O6 — CID 92522910

IUPAC1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCCCCC(CC)COC(=O)/C=C(/CC(=O)OC[C@H](CC)CCCC)C(=O)OC[C@@H](CC)CCCC
InChIInChI=1S/C30H54O6/c1-7-13-16-24(10-4)21-34-28(31)19-27(30(33)36-23-26(12-6)18-15-9-3)20-29(32)35-22-25(11-5)17-14-8-2/h19,24-26H,7-18,20-23H2,1-6H3/b27-19-/t24?,25-,26+/m1/s1
InChIKeyIVYUYETVYAUBDU-MLWNDQKTSA-N
MW510.76 g/mol
LogP7.58
Rot. Bonds22

About 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate

1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate (PubChem CID 92522910) has the molecular formula C30H54O6 and a molecular weight of 510.76 g/mol. Its IUPAC name is 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate
PubChem CID92522910
Molecular FormulaC30H54O6
Molecular Weight510.76 g/mol
Exact Mass510.39
IUPAC Name1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate
SMILESCCCCC(CC)COC(=O)/C=C(/CC(=O)OC[C@H](CC)CCCC)C(=O)OC[C@@H](CC)CCCC
InChIInChI=1S/C30H54O6/c1-7-13-16-24(10-4)21-34-28(31)19-27(30(33)36-23-26(12-6)18-15-9-3)20-29(32)35-22-25(11-5)17-14-8-2/h19,24-26H,7-18,20-23H2,1-6H3/b27-19-/t24?,25-,26+/m1/s1
InChIKeyIVYUYETVYAUBDU-MLWNDQKTSA-N
XLogP7.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 57.58
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'}

Analyze 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate with MolForge

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Related Compounds

tris(2-ethylbutyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
CID 6373092
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
2-ethylhexyl 3-hexylundecanoate
CID 23148711

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate (CID 92522910) is 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate is CCCCC(CC)COC(=O)/C=C(/CC(=O)OC[C@H](CC)CCCC)C(=O)OC[C@@H](CC)CCCC.
What is the InChIKey of 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is IVYUYETVYAUBDU-MLWNDQKTSA-N. The full InChI is InChI=1S/C30H54O6/c1-7-13-16-24(10-4)21-34-28(31)19-27(30(33)36-23-26(12-6)18-15-9-3)20-29(32)35-22-25(11-5)17-14-8-2/h19,24-26H,7-18,20-23H2,1-6H3/b27-19-/t24?,25-,26+/m1/s1.
What are the key properties of 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate?
1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 510.76 g/mol, XLogP of 7.58, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-bis[(2S)-2-ethylhexyl] 3-O-[(2R)-2-ethylhexyl] (Z)-prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 92522910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).