2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate

C38H52O6S-2 — CID 54720210

IUPAC2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate
SMILESCC(C)(C)c1cc(/C=C/C(=O)O)c(CCSCCc2c(/C=C/C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-]
InChIInChI=1S/C38H54O6S/c1-35(2,3)27-21-23(13-15-29(39)40)25(31(33(27)43)37(7,8)9)17-19-45-20-18-26-24(14-16-30(41)42)22-28(36(4,5)6)34(44)32(26)38(10,11)12/h13-16,21-22,43-44H,17-20H2,1-12H3,(H,39,40)(H,41,42)/p-2/b15-13+,16-14+
InChIKeyRVFCHWFXDQKDKJ-WXUKJITCSA-L
MW636.90 g/mol
LogP7.74
Rot. Bonds10

About 2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate

2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate (PubChem CID 54720210) has the molecular formula C38H52O6S-2 and a molecular weight of 636.90 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate
PubChem CID54720210
Molecular FormulaC38H52O6S-2
Molecular Weight636.90 g/mol
Exact Mass636.35
IUPAC Name2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate
SMILESCC(C)(C)c1cc(/C=C/C(=O)O)c(CCSCCc2c(/C=C/C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-]
InChIInChI=1S/C38H54O6S/c1-35(2,3)27-21-23(13-15-29(39)40)25(31(33(27)43)37(7,8)9)17-19-45-20-18-26-24(14-16-30(41)42)22-28(36(4,5)6)34(44)32(26)38(10,11)12/h13-16,21-22,43-44H,17-20H2,1-12H3,(H,39,40)(H,41,42)/p-2/b15-13+,16-14+
InChIKeyRVFCHWFXDQKDKJ-WXUKJITCSA-L
XLogP7.74
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.90
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 74015197
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum
CID 173439352
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
chromium(2+);bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54696006
3-(2-acetyloxy-5-tert-butylphenyl)prop-2-enoic acid
CID 91083822
(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
CID 57408263
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
3-[2-tert-butyl-5-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]prop-2-enoic acid
CID 87424514
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118815133

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate (CID 54720210) is 2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate is CC(C)(C)c1cc(/C=C/C(=O)O)c(CCSCCc2c(/C=C/C(=O)O)cc(C(C)(C)C)c([O-])c2C(C)(C)C)c(C(C)(C)C)c1[O-].
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate?
The InChIKey is RVFCHWFXDQKDKJ-WXUKJITCSA-L. The full InChI is InChI=1S/C38H54O6S/c1-35(2,3)27-21-23(13-15-29(39)40)25(31(33(27)43)37(7,8)9)17-19-45-20-18-26-24(14-16-30(41)42)22-28(36(4,5)6)34(44)32(26)38(10,11)12/h13-16,21-22,43-44H,17-20H2,1-12H3,(H,39,40)(H,41,42)/p-2/b15-13+,16-14+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate?
2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate has a molecular weight of 636.90 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-2-carboxyethenyl]-3-[2-[2-[2,4-ditert-butyl-6-[(E)-2-carboxyethenyl]-3-oxidophenyl]ethylsulfanyl]ethyl]phenolate is sourced from PubChem (CID 54720210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).