2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate

C37H61O4- — CID 54682353

IUPAC2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)/C(=C\c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C37H62O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33(38)30(35(40)41)26-29-27-31(36(2,3)4)34(39)32(28-29)37(5,6)7/h26-28,39H,8-25H2,1-7H3,(H,40,41)/p-1/b30-26+
InChIKeyFDSZENWDYMTOID-URGPHPNLSA-M
MW569.89 g/mol
LogP10.43
Rot. Bonds21

About 2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate

2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate (PubChem CID 54682353) has the molecular formula C37H61O4- and a molecular weight of 569.89 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate
PubChem CID54682353
Molecular FormulaC37H61O4-
Molecular Weight569.89 g/mol
Exact Mass569.46
IUPAC Name2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)/C(=C\c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C37H62O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33(38)30(35(40)41)26-29-27-31(36(2,3)4)34(39)32(28-29)37(5,6)7/h26-28,39H,8-25H2,1-7H3,(H,40,41)/p-1/b30-26+
InChIKeyFDSZENWDYMTOID-URGPHPNLSA-M
XLogP10.43
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.89
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
(E)-2-octadecanoylbut-2-enedioic acid
CID 87703911
(2Z)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxobutanoic acid
CID 173368528
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-hydroxybutanoic acid
CID 6448189
2-oxotricosanoic acid
CID 5312932
2-oxoheptadecanoic acid
CID 5312901
potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate
CID 23680471
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one
CID 11743861
chromium;2-oxooctanoic acid
CID 174981458
alumane;2-oxononadecanoic acid
CID 174495213
N-(3-tert-butyl-4-hydroxyphenyl)octadecanamide
CID 21290134
N-(3-tert-butyl-4-hydroxyphenyl)nonanamide
CID 21290138

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate (CID 54682353) is 2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate is CCCCCCCCCCCCCCCCCCCC(=O)/C(=C\c1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate?
The InChIKey is FDSZENWDYMTOID-URGPHPNLSA-M. The full InChI is InChI=1S/C37H62O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-33(38)30(35(40)41)26-29-27-31(36(2,3)4)34(39)32(28-29)37(5,6)7/h26-28,39H,8-25H2,1-7H3,(H,40,41)/p-1/b30-26+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate?
2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate has a molecular weight of 569.89 g/mol, XLogP of 10.43, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate is sourced from PubChem (CID 54682353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).