4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene

C44H60O8 — CID 160896399

IUPAC4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene
SMILESC=C(C)C.CC(C)(C)c1cc(C(C)(C)C)c(O)c(-c2c(O)c(C(C)(C)C)cc(C(C)(C)C)c2O)c1O.Oc1cccc(O)c1-c1c(O)cccc1O
InChIInChI=1S/C28H42O4.C12H10O4.C4H8/c1-25(2,3)15-13-16(26(4,5)6)22(30)19(21(15)29)20-23(31)17(27(7,8)9)14-18(24(20)32)28(10,11)12;13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16;1-4(2)3/h13-14,29-32H,1-12H3;1-6,13-16H;1H2,2-3H3
InChIKeySOXVBPRRGMHRAM-UHFFFAOYSA-N
MW716.96 g/mol
LogP11.12
Rot. Bonds2

About 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene

4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene (PubChem CID 160896399) has the molecular formula C44H60O8 and a molecular weight of 716.96 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene.

Molecular Properties

Compound Name4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene
PubChem CID160896399
Molecular FormulaC44H60O8
Molecular Weight716.96 g/mol
Exact Mass716.43
IUPAC Name4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene
SMILESC=C(C)C.CC(C)(C)c1cc(C(C)(C)C)c(O)c(-c2c(O)c(C(C)(C)C)cc(C(C)(C)C)c2O)c1O.Oc1cccc(O)c1-c1c(O)cccc1O
InChIInChI=1S/C28H42O4.C12H10O4.C4H8/c1-25(2,3)15-13-16(26(4,5)6)22(30)19(21(15)29)20-23(31)17(27(7,8)9)14-18(24(20)32)28(10,11)12;13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16;1-4(2)3/h13-14,29-32H,1-12H3;1-6,13-16H;1H2,2-3H3
InChIKeySOXVBPRRGMHRAM-UHFFFAOYSA-N
XLogP11.12
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.96
LogP ≤ 511.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene?
The IUPAC name of 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene (CID 160896399) is 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene.
What is the SMILES notation for 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene?
The canonical SMILES for 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene is C=C(C)C.CC(C)(C)c1cc(C(C)(C)C)c(O)c(-c2c(O)c(C(C)(C)C)cc(C(C)(C)C)c2O)c1O.Oc1cccc(O)c1-c1c(O)cccc1O.
What is the InChIKey of 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene?
The InChIKey is SOXVBPRRGMHRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4.C12H10O4.C4H8/c1-25(2,3)15-13-16(26(4,5)6)22(30)19(21(15)29)20-23(31)17(27(7,8)9)14-18(24(20)32)28(10,11)12;13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16;1-4(2)3/h13-14,29-32H,1-12H3;1-6,13-16H;1H2,2-3H3.
What are the key properties of 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene?
4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene has a molecular weight of 716.96 g/mol, XLogP of 11.12, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-(3,5-ditert-butyl-2,6-dihydroxyphenyl)benzene-1,3-diol;2-(2,6-dihydroxyphenyl)benzene-1,3-diol;2-methylprop-1-ene is sourced from PubChem (CID 160896399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).