1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate

C26H30O12 — CID 70517593

IUPAC1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate
SMILESC=CCOC(=O)c1cc(C(=O)OCC(O)COC(=O)C=CC)ccc1C(=O)OCC(O)COC(=O)C=CC
InChIInChI=1S/C26H30O12/c1-4-7-22(29)35-13-18(27)15-37-24(31)17-9-10-20(21(12-17)26(33)34-11-6-3)25(32)38-16-19(28)14-36-23(30)8-5-2/h4-10,12,18-19,27-28H,3,11,13-16H2,1-2H3
InChIKeyPJPNZUAVERADQK-UHFFFAOYSA-N
MW534.51 g/mol
LogP1.30
Rot. Bonds15

About 1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate

1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate (PubChem CID 70517593) has the molecular formula C26H30O12 and a molecular weight of 534.51 g/mol. Its IUPAC name is 1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate
PubChem CID70517593
Molecular FormulaC26H30O12
Molecular Weight534.51 g/mol
Exact Mass534.17
IUPAC Name1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate
SMILESC=CCOC(=O)c1cc(C(=O)OCC(O)COC(=O)C=CC)ccc1C(=O)OCC(O)COC(=O)C=CC
InChIInChI=1S/C26H30O12/c1-4-7-22(29)35-13-18(27)15-37-24(31)17-9-10-20(21(12-17)26(33)34-11-6-3)25(32)38-16-19(28)14-36-23(30)8-5-2/h4-10,12,18-19,27-28H,3,11,13-16H2,1-2H3
InChIKeyPJPNZUAVERADQK-UHFFFAOYSA-N
XLogP1.30
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate?
The IUPAC name of 1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate (CID 70517593) is 1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate is C=CCOC(=O)c1cc(C(=O)OCC(O)COC(=O)C=CC)ccc1C(=O)OCC(O)COC(=O)C=CC.
What is the InChIKey of 1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate?
The InChIKey is PJPNZUAVERADQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O12/c1-4-7-22(29)35-13-18(27)15-37-24(31)17-9-10-20(21(12-17)26(33)34-11-6-3)25(32)38-16-19(28)14-36-23(30)8-5-2/h4-10,12,18-19,27-28H,3,11,13-16H2,1-2H3.
What are the key properties of 1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate?
1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate has a molecular weight of 534.51 g/mol, XLogP of 1.30, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,4-O-bis(3-but-2-enoyloxy-2-hydroxypropyl) 2-O-prop-2-enyl benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 70517593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).