2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate

C39H48O5 — CID 90659483

IUPAC2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate
SMILESCCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.O=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H38O2.C13H10O3/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h12-15,18,27-28H,10-11H2,1-9H3;1-10H
InChIKeyPROKVELZVIVGSV-UHFFFAOYSA-N
MW596.81 g/mol
LogP10.51
Rot. Bonds6

About 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate (PubChem CID 90659483) has the molecular formula C39H48O5 and a molecular weight of 596.81 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate
PubChem CID90659483
Molecular FormulaC39H48O5
Molecular Weight596.81 g/mol
Exact Mass596.35
IUPAC Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate
SMILESCCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.O=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H38O2.C13H10O3/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h12-15,18,27-28H,10-11H2,1-9H3;1-10H
InChIKeyPROKVELZVIVGSV-UHFFFAOYSA-N
XLogP10.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-Hydroxyphenyl)-2,3-bis(methoxymethoxy)-5,6-dimethylphenyl]phenol
CID 70695837
6-(4-Hydroxyphenyl)-5,7-dimethyl-4-phenylchromen-2-one
CID 6540213
3-(4-(3-Butyl-2-(4-hydroxyphenyl)naphthalen-1-yloxy)phenyl)acrylic acid
CID 11619024
2-(4-Methoxy-benzyl)-naphthalen-1-ol
CID 15617839
3-(4-(6-Hydroxy-3-octyl-2-phenylnaphthalen-1-yloxy)phenyl)acrylic acid
CID 44579680
(E)-3-[4-[3-(1-adamantyl)-4-(propoxycarbonyloxymethoxy)phenyl]phenyl]prop-2-enoic acid
CID 46830623
Isoplagiochin D Tetramethyl Ether
CID 11225392
Nodulisporin A
CID 16080323
Riccardin C derivative, 20d
CID 24860513
Riccardin C derivative, 20f
CID 24860515
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-methoxyphenyl]prop-2-enoic acid
CID 56946487
1,1',3',1''-Ternaphthalene-5,5',5''-trimethoxy-4,4',4''-triol
CID 168298679

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate?
The IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate (CID 90659483) is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate.
What is the SMILES notation for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate?
The canonical SMILES for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate is CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.O=C(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate?
The InChIKey is PROKVELZVIVGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2.C13H10O3/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h12-15,18,27-28H,10-11H2,1-9H3;1-10H.
What are the key properties of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate?
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate has a molecular weight of 596.81 g/mol, XLogP of 10.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;diphenyl carbonate is sourced from PubChem (CID 90659483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).