2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid

C30H44O6 — CID 88519141

IUPAC2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid
SMILESCC(C)(C)CC(C)(C)c1c(O)ccc(O)c1C(C)(C)CC(C)(C)C.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C22H38O2.C8H6O4/c1-19(2,3)13-21(7,8)17-15(23)11-12-16(24)18(17)22(9,10)14-20(4,5)6;9-7(10)5-3-1-2-4-6(5)8(11)12/h11-12,23-24H,13-14H2,1-10H3;1-4H,(H,9,10)(H,11,12)
InChIKeyCLPWAZWUVHBICJ-UHFFFAOYSA-N
MW500.68 g/mol
LogP7.61
Rot. Bonds6

About 2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid

2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid (PubChem CID 88519141) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is 2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid.

Molecular Properties

Compound Name2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid
PubChem CID88519141
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid
SMILESCC(C)(C)CC(C)(C)c1c(O)ccc(O)c1C(C)(C)CC(C)(C)C.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C22H38O2.C8H6O4/c1-19(2,3)13-21(7,8)17-15(23)11-12-16(24)18(17)22(9,10)14-20(4,5)6;9-7(10)5-3-1-2-4-6(5)8(11)12/h11-12,23-24H,13-14H2,1-10H3;1-4H,(H,9,10)(H,11,12)
InChIKeyCLPWAZWUVHBICJ-UHFFFAOYSA-N
XLogP7.61
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid
CID 139838896
benzene-1,2-diol;phthalic acid
CID 160861167
2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid
CID 142631283
2-hydroxybenzoic acid;praseodymium
CID 87786006
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
2-(2,4,4-trimethylpentan-2-ylamino)benzoic acid
CID 55223582
methanediol;phthalic acid
CID 70525231
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
hydron;phthalic acid
CID 67386665
[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
CID 18984257
2-hydroxybenzoic acid;hydrobromide
CID 70122828

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid?
The IUPAC name of 2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid (CID 88519141) is 2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid.
What is the SMILES notation for 2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid?
The canonical SMILES for 2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid is CC(C)(C)CC(C)(C)c1c(O)ccc(O)c1C(C)(C)CC(C)(C)C.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid?
The InChIKey is CLPWAZWUVHBICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2.C8H6O4/c1-19(2,3)13-21(7,8)17-15(23)11-12-16(24)18(17)22(9,10)14-20(4,5)6;9-7(10)5-3-1-2-4-6(5)8(11)12/h11-12,23-24H,13-14H2,1-10H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of 2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid?
2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid has a molecular weight of 500.68 g/mol, XLogP of 7.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid is sourced from PubChem (CID 88519141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).