benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol

C25H28O6 — CID 174980264

IUPACbenzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol
SMILESCc1cc(C(C)(C)C)c(O)cc1O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H16O2.2C7H6O2/c1-7-5-8(11(2,3)4)10(13)6-9(7)12;2*8-7(9)6-4-2-1-3-5-6/h5-6,12-13H,1-4H3;2*1-5H,(H,8,9)
InChIKeyCVXPGNKBEVZXMQ-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.47
Rot. Bonds2

About benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol

benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol (PubChem CID 174980264) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol.

Molecular Properties

Compound Namebenzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol
PubChem CID174980264
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Namebenzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol
SMILESCc1cc(C(C)(C)C)c(O)cc1O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H16O2.2C7H6O2/c1-7-5-8(11(2,3)4)10(13)6-9(7)12;2*8-7(9)6-4-2-1-3-5-6/h5-6,12-13H,1-4H3;2*1-5H,(H,8,9)
InChIKeyCVXPGNKBEVZXMQ-UHFFFAOYSA-N
XLogP5.47
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzene-1,3-diol;benzoic acid;2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol
CID 88513228
benzoic acid;2-methylphenol
CID 163780186
benzene-1,2,4,5-tetrol;benzoic acid;formic acid
CID 173061475
benzoic acid;methanol
CID 67901482
2-tert-butyl-4-methyl-5-[(1R)-1-phenylethyl]phenol
CID 1270910
benzene-1,2,4-triol;benzoic acid
CID 161265651
benzene-1,3,5-triol;benzoic acid
CID 71381756
3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117438355
(4-hydroxy-2,5-dimethylphenyl)-phenylmethanone
CID 19026877
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
benzoic acid;methanamine
CID 158244769
benzoic acid;zirconium
CID 173089080

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol?
The IUPAC name of benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol (CID 174980264) is benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol.
What is the SMILES notation for benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol?
The canonical SMILES for benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol is Cc1cc(C(C)(C)C)c(O)cc1O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol?
The InChIKey is CVXPGNKBEVZXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.2C7H6O2/c1-7-5-8(11(2,3)4)10(13)6-9(7)12;2*8-7(9)6-4-2-1-3-5-6/h5-6,12-13H,1-4H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol?
benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol has a molecular weight of 424.49 g/mol, XLogP of 5.47, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-tert-butyl-6-methylbenzene-1,3-diol is sourced from PubChem (CID 174980264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).