4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid

C17H26O4 — CID 165058307

IUPAC4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid
SMILESCc1ccc(CCC(CO)(CO)C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C17H26O4/c1-12-5-6-13(9-14(12)16(2,3)4)7-8-17(10-18,11-19)15(20)21/h5-6,9,18-19H,7-8,10-11H2,1-4H3,(H,20,21)
InChIKeyZJFLRQHWZUOUJS-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.28
Rot. Bonds6

About 4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid

4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid (PubChem CID 165058307) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid.

Molecular Properties

Compound Name4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid
PubChem CID165058307
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid
SMILESCc1ccc(CCC(CO)(CO)C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C17H26O4/c1-12-5-6-13(9-14(12)16(2,3)4)7-8-17(10-18,11-19)15(20)21/h5-6,9,18-19H,7-8,10-11H2,1-4H3,(H,20,21)
InChIKeyZJFLRQHWZUOUJS-UHFFFAOYSA-N
XLogP2.28
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-tert-butyl-4-methylphenyl)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 158066900
(3S)-5-(3-tert-butyl-4-methylphenyl)-3-(hydroxymethyl)-3-methylpentan-2-one
CID 158066903
(2R)-4-[3-tert-butyl-4-(trifluoromethyl)phenyl]-2-(hydroxymethyl)-2-methylbutanoic acid
CID 165028153
2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
CID 83939152
(2R)-4-(3-tert-butyl-4-fluorophenyl)-2-ethyl-2-methylbutanoic acid
CID 163777992
(3-tert-butyl-4-methylphenyl)methanamine
CID 59108911
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
CID 83939274
4-(3-tert-butyl-4-methylphenyl)butanenitrile
CID 83939219
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
CID 71765934
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid?
The IUPAC name of 4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid (CID 165058307) is 4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid.
What is the SMILES notation for 4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid?
The canonical SMILES for 4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid is Cc1ccc(CCC(CO)(CO)C(=O)O)cc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid?
The InChIKey is ZJFLRQHWZUOUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-12-5-6-13(9-14(12)16(2,3)4)7-8-17(10-18,11-19)15(20)21/h5-6,9,18-19H,7-8,10-11H2,1-4H3,(H,20,21).
What are the key properties of 4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid?
4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid has a molecular weight of 294.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)butanoic acid is sourced from PubChem (CID 165058307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).