2,6-ditert-butylphenol;2-methylpropanedioic acid

C18H28O5 — CID 158945163

IUPAC2,6-ditert-butylphenol;2-methylpropanedioic acid
SMILESCC(C(=O)O)C(=O)O.CC(C)(C)c1cccc(C(C)(C)C)c1O
InChIInChI=1S/C14H22O.C4H6O4/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-2(3(5)6)4(7)8/h7-9,15H,1-6H3;2H,1H3,(H,5,6)(H,7,8)
InChIKeyJKSQHANHYGAPSC-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.78
Rot. Bonds2

About 2,6-ditert-butylphenol;2-methylpropanedioic acid

2,6-ditert-butylphenol;2-methylpropanedioic acid (PubChem CID 158945163) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2,6-ditert-butylphenol;2-methylpropanedioic acid.

Molecular Properties

Compound Name2,6-ditert-butylphenol;2-methylpropanedioic acid
PubChem CID158945163
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2,6-ditert-butylphenol;2-methylpropanedioic acid
SMILESCC(C(=O)O)C(=O)O.CC(C)(C)c1cccc(C(C)(C)C)c1O
InChIInChI=1S/C14H22O.C4H6O4/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-2(3(5)6)4(7)8/h7-9,15H,1-6H3;2H,1H3,(H,5,6)(H,7,8)
InChIKeyJKSQHANHYGAPSC-UHFFFAOYSA-N
XLogP3.78
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)
CID 134902480
2,6-ditert-butylphenol;methyl propanoate
CID 174866169
2-tert-butyl-6-methylphenol
CID 16678
2,6-ditert-butylphenol;N-ethylethanamine
CID 71675640
CID 11225844
CID 11225844
2-tert-butyl-6-[1-(2-methylphenyl)ethyl]phenol
CID 22216123
2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)-phenyl-phosphanylmethyl]phenol
CID 23082358
2-tert-butyl-6-methylphenol;methane
CID 159779150
2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium
CID 134902928
1-(3-tert-butyl-2-hydroxyphenyl)-2,2,2-trichloroethanone
CID 14613452
alumanyloxy(methyl)alumane;2,6-ditert-butylphenol
CID 173269586

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butylphenol;2-methylpropanedioic acid?
The IUPAC name of 2,6-ditert-butylphenol;2-methylpropanedioic acid (CID 158945163) is 2,6-ditert-butylphenol;2-methylpropanedioic acid.
What is the SMILES notation for 2,6-ditert-butylphenol;2-methylpropanedioic acid?
The canonical SMILES for 2,6-ditert-butylphenol;2-methylpropanedioic acid is CC(C(=O)O)C(=O)O.CC(C)(C)c1cccc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butylphenol;2-methylpropanedioic acid?
The InChIKey is JKSQHANHYGAPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C4H6O4/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-2(3(5)6)4(7)8/h7-9,15H,1-6H3;2H,1H3,(H,5,6)(H,7,8).
What are the key properties of 2,6-ditert-butylphenol;2-methylpropanedioic acid?
2,6-ditert-butylphenol;2-methylpropanedioic acid has a molecular weight of 324.42 g/mol, XLogP of 3.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylphenol;2-methylpropanedioic acid is sourced from PubChem (CID 158945163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).