2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene)

C39H62O — CID 162090917

IUPAC2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene)
SMILESC.CC(C)c1ccc(O)c(C(C)C)c1.Cc1ccc(C(C)C)cc1C(C)C.Cc1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/2C13H20.C12H18O.CH4/c2*1-9(2)12-7-6-11(5)13(8-12)10(3)4;1-8(2)10-5-6-12(13)11(7-10)9(3)4;/h2*6-10H,1-5H3;5-9,13H,1-4H3;1H4
InChIKeyZDPDBBZMYUZYBR-UHFFFAOYSA-N
MW546.92 g/mol
LogP12.76
Rot. Bonds6

About 2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene)

2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene) (PubChem CID 162090917) has the molecular formula C39H62O and a molecular weight of 546.92 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene).

Molecular Properties

Compound Name2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene)
PubChem CID162090917
Molecular FormulaC39H62O
Molecular Weight546.92 g/mol
Exact Mass546.48
IUPAC Name2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene)
SMILESC.CC(C)c1ccc(O)c(C(C)C)c1.Cc1ccc(C(C)C)cc1C(C)C.Cc1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/2C13H20.C12H18O.CH4/c2*1-9(2)12-7-6-11(5)13(8-12)10(3)4;1-8(2)10-5-6-12(13)11(7-10)9(3)4;/h2*6-10H,1-5H3;5-9,13H,1-4H3;1H4
InChIKeyZDPDBBZMYUZYBR-UHFFFAOYSA-N
XLogP12.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.92
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-di(propan-2-yl)phenol
CID 18048
methane;tris(1-methyl-2,4-di(propan-2-yl)benzene)
CID 159581876
2-[bis(2-hydroxy-5-propan-2-ylphenyl)methyl]-4-propan-2-ylphenol
CID 178165672
4-(1-hydroxyethyl)-2-propan-2-ylphenol
CID 82265836
methane;1-methoxy-2,4-di(propan-2-yl)benzene;1-methyl-2,4-di(propan-2-yl)benzene
CID 158966469
4-[1-(4-hydroxy-3-propan-2-ylphenyl)propyl]-2-propan-2-ylphenol
CID 19352790
N-methyl-1-(2-methyl-5-propan-2-ylphenyl)ethanamine
CID 82491046
2-hydroxy-2-(2-hydroxy-5-propan-2-ylphenyl)acetic acid
CID 117300056
1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol
CID 68551781
(1R)-1-(2-methyl-5-propan-2-ylphenyl)propan-1-amine
CID 55296635
4-(2-methyl-5-propan-2-ylphenyl)phenol
CID 151746189
2-(dimethylamino)-2-(2-methyl-5-propan-2-ylphenyl)ethanol
CID 116857274

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene)?
The IUPAC name of 2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene) (CID 162090917) is 2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene).
What is the SMILES notation for 2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene)?
The canonical SMILES for 2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene) is C.CC(C)c1ccc(O)c(C(C)C)c1.Cc1ccc(C(C)C)cc1C(C)C.Cc1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of 2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene)?
The InChIKey is ZDPDBBZMYUZYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20.C12H18O.CH4/c2*1-9(2)12-7-6-11(5)13(8-12)10(3)4;1-8(2)10-5-6-12(13)11(7-10)9(3)4;/h2*6-10H,1-5H3;5-9,13H,1-4H3;1H4.
What are the key properties of 2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene)?
2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene) has a molecular weight of 546.92 g/mol, XLogP of 12.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)phenol;methane;bis(1-methyl-2,4-di(propan-2-yl)benzene) is sourced from PubChem (CID 162090917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).