2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate

C26H30O12 — CID 88725263

IUPAC2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OC(OC(=O)c1ccc(C(=O)O/C=C/C)c(C(=O)OC(OC(=O)C(=C)C)C(C)O)c1)C(C)O
InChIInChI=1S/C26H30O12/c1-8-11-34-23(32)18-10-9-17(22(31)37-25(15(6)27)35-20(29)13(2)3)12-19(18)24(33)38-26(16(7)28)36-21(30)14(4)5/h8-12,15-16,25-28H,2,4H2,1,3,5-7H3/b11-8+
InChIKeyPXTUQBGMNJECKN-DHZHZOJOSA-N
MW534.51 g/mol
LogP2.34
Rot. Bonds12

About 2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate

2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate (PubChem CID 88725263) has the molecular formula C26H30O12 and a molecular weight of 534.51 g/mol. Its IUPAC name is 2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate
PubChem CID88725263
Molecular FormulaC26H30O12
Molecular Weight534.51 g/mol
Exact Mass534.17
IUPAC Name2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate
SMILESC=C(C)C(=O)OC(OC(=O)c1ccc(C(=O)O/C=C/C)c(C(=O)OC(OC(=O)C(=C)C)C(C)O)c1)C(C)O
InChIInChI=1S/C26H30O12/c1-8-11-34-23(32)18-10-9-17(22(31)37-25(15(6)27)35-20(29)13(2)3)12-19(18)24(33)38-26(16(7)28)36-21(30)14(4)5/h8-12,15-16,25-28H,2,4H2,1,3,5-7H3/b11-8+
InChIKeyPXTUQBGMNJECKN-DHZHZOJOSA-N
XLogP2.34
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O,4-O-bis(2-methylprop-2-enoyl) 2-O-[(Z)-prop-1-enyl] benzene-1,2,4-tricarboxylate
CID 88698744
2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid
CID 54338839
tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate
CID 58999421
[2-hydroxy-1-(3-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 70567032
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939
4-[3-but-2-enoyloxy-1-[4-(2-methylprop-2-enoylperoxy)-4-oxobutanoyl]oxypentan-2-yl]oxycarbonylphthalic acid
CID 175277977
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
[2-hydroxy-1-(2-hydroxyethoxy)propyl] 2-methylprop-2-enoate
CID 88729581
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
[4-(2-methylprop-2-enoyloxy)phenyl] 2-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)benzoate
CID 118907446
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
[(Z)-prop-1-enyl] benzoate
CID 11412549

Frequently Asked Questions

What is the IUPAC name of 2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate?
The IUPAC name of 2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate (CID 88725263) is 2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate?
The canonical SMILES for 2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate is C=C(C)C(=O)OC(OC(=O)c1ccc(C(=O)O/C=C/C)c(C(=O)OC(OC(=O)C(=C)C)C(C)O)c1)C(C)O.
What is the InChIKey of 2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate?
The InChIKey is PXTUQBGMNJECKN-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H30O12/c1-8-11-34-23(32)18-10-9-17(22(31)37-25(15(6)27)35-20(29)13(2)3)12-19(18)24(33)38-26(16(7)28)36-21(30)14(4)5/h8-12,15-16,25-28H,2,4H2,1,3,5-7H3/b11-8+.
What are the key properties of 2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate?
2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate has a molecular weight of 534.51 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,4-O-bis[2-hydroxy-1-(2-methylprop-2-enoyloxy)propyl] 1-O-[(E)-prop-1-enyl] benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 88725263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).