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

C20H28O4 — CID 19086682

IUPACbenzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(O)c1.Oc1cccc(O)c1
InChIInChI=1S/C14H22O2.C6H6O2/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(16)8-10;7-5-2-1-3-6(8)4-5/h6-8,15-16H,9H2,1-5H3;1-4,7-8H
InChIKeyUJEAUFCNCXUFGZ-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.91
Rot. Bonds2

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

benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol (PubChem CID 19086682) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Namebenzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
PubChem CID19086682
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namebenzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(O)c1.Oc1cccc(O)c1
InChIInChI=1S/C14H22O2.C6H6O2/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(16)8-10;7-5-2-1-3-6(8)4-5/h6-8,15-16H,9H2,1-5H3;1-4,7-8H
InChIKeyUJEAUFCNCXUFGZ-UHFFFAOYSA-N
XLogP4.91
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159896343
2-[2-hydroxy-3-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 102323518
4-tert-butylbenzene-1,2-diol;phenol
CID 160621546
4-(2,2,3,5,5-pentamethylhexan-3-yl)benzene-1,2-diol
CID 146600611
2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]disulfanyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159638292
3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 70461852
2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 150514619
3-(2-methyl-1-methylsulfonylpropan-2-yl)phenol
CID 115036820
2-(1-aminoethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 117377747
acetylene;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 6455739
2-(2,4,4-trimethylpentan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87507091
3-(2,4,4-trimethylpentan-2-yloxy)phenol
CID 70403468

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol?
The IUPAC name of benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol (CID 19086682) is benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol.
What is the SMILES notation for benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol?
The canonical SMILES for benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol is CC(C)(C)CC(C)(C)c1ccc(O)c(O)c1.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol?
The InChIKey is UJEAUFCNCXUFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C6H6O2/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(16)8-10;7-5-2-1-3-6(8)4-5/h6-8,15-16H,9H2,1-5H3;1-4,7-8H.
What are the key properties of benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol?
benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol has a molecular weight of 332.44 g/mol, XLogP of 4.91, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;4-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol is sourced from PubChem (CID 19086682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).