2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid

C18H26O5 — CID 175480800

IUPAC2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid
SMILESCCCCC(C)(C(=O)O)C(=O)Oc1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C18H26O5/c1-6-7-10-18(5,15(20)21)16(22)23-14-9-8-12(19)11-13(14)17(2,3)4/h8-9,11,19H,6-7,10H2,1-5H3,(H,20,21)
InChIKeyVGWKUDOTCFGGDE-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.88
Rot. Bonds6

About 2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid

2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid (PubChem CID 175480800) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid
PubChem CID175480800
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid
SMILESCCCCC(C)(C(=O)O)C(=O)Oc1ccc(O)cc1C(C)(C)C
InChIInChI=1S/C18H26O5/c1-6-7-10-18(5,15(20)21)16(22)23-14-9-8-12(19)11-13(14)17(2,3)4/h8-9,11,19H,6-7,10H2,1-5H3,(H,20,21)
InChIKeyVGWKUDOTCFGGDE-UHFFFAOYSA-N
XLogP3.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate
CID 70364334
(2-tert-butyl-4-hydroxyphenyl) 3-[4-(2-tert-butyl-4-hydroxyphenoxy)-1-hydroxy-4-oxobutan-2-yl]sulfanyl-4-hydroxybutanoate
CID 57205209
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
[4-hydroxy-2-(2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 90250863
(2-butanoyl-4-hydroxyphenyl) 2,2-dimethylpropanoate
CID 129105672
(2-tert-butyl-4-hydroxyphenoxy)boronic acid
CID 142796118
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
N-(2-tert-butyl-4-hydroxyphenyl)propanamide
CID 18630003
3-tert-butyl-4-methoxyphenol;(2,6-ditert-butyl-4-ethylphenyl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]icosanoate
CID 159469767
phenyl 2-(5-hydroxy-2-methoxyphenyl)-2-methylpropanoate
CID 91467152
[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91695236
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid?
The IUPAC name of 2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid (CID 175480800) is 2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid.
What is the SMILES notation for 2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid?
The canonical SMILES for 2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid is CCCCC(C)(C(=O)O)C(=O)Oc1ccc(O)cc1C(C)(C)C.
What is the InChIKey of 2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid?
The InChIKey is VGWKUDOTCFGGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-6-7-10-18(5,15(20)21)16(22)23-14-9-8-12(19)11-13(14)17(2,3)4/h8-9,11,19H,6-7,10H2,1-5H3,(H,20,21).
What are the key properties of 2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid?
2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid has a molecular weight of 322.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-hydroxyphenoxy)carbonyl-2-methylhexanoic acid is sourced from PubChem (CID 175480800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).