2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate

C47H58O12 — CID 142663092

IUPAC2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
SMILESC=CC(=O)OCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCC)c2)cc1
InChIInChI=1S/C47H58O12/c1-4-7-8-15-34-57-46(51)42-35-36(45(50)58-39-25-21-37(22-26-39)53-30-16-11-9-13-18-32-55-43(48)5-2)20-29-41(42)47(52)59-40-27-23-38(24-28-40)54-31-17-12-10-14-19-33-56-44(49)6-3/h5-6,20-29,35H,2-4,7-19,30-34H2,1H3
InChIKeySXQHPXIISQGEHY-UHFFFAOYSA-N
MW814.97 g/mol
LogP9.98
Rot. Bonds30

About 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate

2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate (PubChem CID 142663092) has the molecular formula C47H58O12 and a molecular weight of 814.97 g/mol. Its IUPAC name is 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
PubChem CID142663092
Molecular FormulaC47H58O12
Molecular Weight814.97 g/mol
Exact Mass814.39
IUPAC Name2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
SMILESC=CC(=O)OCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCC)c2)cc1
InChIInChI=1S/C47H58O12/c1-4-7-8-15-34-57-46(51)42-35-36(45(50)58-39-25-21-37(22-26-39)53-30-16-11-9-13-18-32-55-43(48)5-2)20-29-41(42)47(52)59-40-27-23-38(24-28-40)54-31-17-12-10-14-19-33-56-44(49)6-3/h5-6,20-29,35H,2-4,7-19,30-34H2,1H3
InChIKeySXQHPXIISQGEHY-UHFFFAOYSA-N
XLogP9.98
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.97
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate with MolForge

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Related Compounds

[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 102308010
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
CID 159606520
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148

Frequently Asked Questions

What is the IUPAC name of 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate?
The IUPAC name of 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate (CID 142663092) is 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate?
The canonical SMILES for 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate is C=CC(=O)OCCCCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCOC(=O)C=C)cc3)c(C(=O)OCCCCCC)c2)cc1.
What is the InChIKey of 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate?
The InChIKey is SXQHPXIISQGEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58O12/c1-4-7-8-15-34-57-46(51)42-35-36(45(50)58-39-25-21-37(22-26-39)53-30-16-11-9-13-18-32-55-43(48)5-2)20-29-41(42)47(52)59-40-27-23-38(24-28-40)54-31-17-12-10-14-19-33-56-44(49)6-3/h5-6,20-29,35H,2-4,7-19,30-34H2,1H3.
What are the key properties of 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate?
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate has a molecular weight of 814.97 g/mol, XLogP of 9.98, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 142663092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).