3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid

C34H48O11 — CID 90240498

IUPAC3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
SMILESC=CC(=O)OCCCCCCOc1cc(C(=O)O)cc(OCCCCCCOC(=O)C=C)c1OCCCCCCOC(=O)C=C
InChIInChI=1S/C34H48O11/c1-4-30(35)42-21-15-9-7-13-19-40-28-25-27(34(38)39)26-29(41-20-14-8-10-16-22-43-31(36)5-2)33(28)45-24-18-12-11-17-23-44-32(37)6-3/h4-6,25-26H,1-3,7-24H2,(H,38,39)
InChIKeyCXQFGKVIHIKGHX-UHFFFAOYSA-N
MW632.75 g/mol
LogP6.39
Rot. Bonds28

About 3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid

3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid (PubChem CID 90240498) has the molecular formula C34H48O11 and a molecular weight of 632.75 g/mol. Its IUPAC name is 3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid.

Molecular Properties

Compound Name3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
PubChem CID90240498
Molecular FormulaC34H48O11
Molecular Weight632.75 g/mol
Exact Mass632.32
IUPAC Name3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
SMILESC=CC(=O)OCCCCCCOc1cc(C(=O)O)cc(OCCCCCCOC(=O)C=C)c1OCCCCCCOC(=O)C=C
InChIInChI=1S/C34H48O11/c1-4-30(35)42-21-15-9-7-13-19-40-28-25-27(34(38)39)26-29(41-20-14-8-10-16-22-43-31(36)5-2)33(28)45-24-18-12-11-17-23-44-32(37)6-3/h4-6,25-26H,1-3,7-24H2,(H,38,39)
InChIKeyCXQFGKVIHIKGHX-UHFFFAOYSA-N
XLogP6.39
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)
CID 100987357
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid
CID 86615119
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
lithium 2-[[3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoyl]amino]ethanesulfonate
CID 87531663
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
CID 18931805
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
3-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylic acid
CID 44820468
3-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoic acid
CID 141296791

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid?
The IUPAC name of 3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid (CID 90240498) is 3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid.
What is the SMILES notation for 3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid?
The canonical SMILES for 3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid is C=CC(=O)OCCCCCCOc1cc(C(=O)O)cc(OCCCCCCOC(=O)C=C)c1OCCCCCCOC(=O)C=C.
What is the InChIKey of 3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid?
The InChIKey is CXQFGKVIHIKGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O11/c1-4-30(35)42-21-15-9-7-13-19-40-28-25-27(34(38)39)26-29(41-20-14-8-10-16-22-43-31(36)5-2)33(28)45-24-18-12-11-17-23-44-32(37)6-3/h4-6,25-26H,1-3,7-24H2,(H,38,39).
What are the key properties of 3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid?
3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid has a molecular weight of 632.75 g/mol, XLogP of 6.39, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid is sourced from PubChem (CID 90240498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).