2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid

C19H28O5 — CID 175474501

IUPAC2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid
SMILESCc1cc(C)c(C(C)(C)CCO)c(C(CCCC(=O)O)C(=O)O)c1
InChIInChI=1S/C19H28O5/c1-12-10-13(2)17(19(3,4)8-9-20)15(11-12)14(18(23)24)6-5-7-16(21)22/h10-11,14,20H,5-9H2,1-4H3,(H,21,22)(H,23,24)
InChIKeySCQPWUHUBCYUTE-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.39
Rot. Bonds9

About 2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid

2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid (PubChem CID 175474501) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid.

Molecular Properties

Compound Name2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid
PubChem CID175474501
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid
SMILESCc1cc(C)c(C(C)(C)CCO)c(C(CCCC(=O)O)C(=O)O)c1
InChIInChI=1S/C19H28O5/c1-12-10-13(2)17(19(3,4)8-9-20)15(11-12)14(18(23)24)6-5-7-16(21)22/h10-11,14,20H,5-9H2,1-4H3,(H,21,22)(H,23,24)
InChIKeySCQPWUHUBCYUTE-UHFFFAOYSA-N
XLogP3.39
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid?
The IUPAC name of 2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid (CID 175474501) is 2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid.
What is the SMILES notation for 2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid?
The canonical SMILES for 2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid is Cc1cc(C)c(C(C)(C)CCO)c(C(CCCC(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid?
The InChIKey is SCQPWUHUBCYUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-12-10-13(2)17(19(3,4)8-9-20)15(11-12)14(18(23)24)6-5-7-16(21)22/h10-11,14,20H,5-9H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid?
2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid has a molecular weight of 336.43 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]hexanedioic acid is sourced from PubChem (CID 175474501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).