butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol

C34H59NO2 — CID 143816040

IUPACbutane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol
SMILESC=C(Nc1ccccc1C)c1cc(C)ccc1O.CCC(C)=O.CCCC.CCCC.CCCCCC
InChIInChI=1S/C16H17NO.C6H14.C4H8O.2C4H10/c1-11-8-9-16(18)14(10-11)13(3)17-15-7-5-4-6-12(15)2;1-3-5-6-4-2;1-3-4(2)5;2*1-3-4-2/h4-10,17-18H,3H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3;2*3-4H2,1-2H3
InChIKeyCPUBPJUGTCNTEG-UHFFFAOYSA-N
MW513.85 g/mol
LogP11.28
Rot. Bonds9

About butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol

butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol (PubChem CID 143816040) has the molecular formula C34H59NO2 and a molecular weight of 513.85 g/mol. Its IUPAC name is butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol.

Molecular Properties

Compound Namebutane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol
PubChem CID143816040
Molecular FormulaC34H59NO2
Molecular Weight513.85 g/mol
Exact Mass513.45
IUPAC Namebutane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol
SMILESC=C(Nc1ccccc1C)c1cc(C)ccc1O.CCC(C)=O.CCCC.CCCC.CCCCCC
InChIInChI=1S/C16H17NO.C6H14.C4H8O.2C4H10/c1-11-8-9-16(18)14(10-11)13(3)17-15-7-5-4-6-12(15)2;1-3-5-6-4-2;1-3-4(2)5;2*1-3-4-2/h4-10,17-18H,3H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3;2*3-4H2,1-2H3
InChIKeyCPUBPJUGTCNTEG-UHFFFAOYSA-N
XLogP11.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.85
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol?
The IUPAC name of butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol (CID 143816040) is butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol.
What is the SMILES notation for butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol?
The canonical SMILES for butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol is C=C(Nc1ccccc1C)c1cc(C)ccc1O.CCC(C)=O.CCCC.CCCC.CCCCCC.
What is the InChIKey of butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol?
The InChIKey is CPUBPJUGTCNTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO.C6H14.C4H8O.2C4H10/c1-11-8-9-16(18)14(10-11)13(3)17-15-7-5-4-6-12(15)2;1-3-5-6-4-2;1-3-4(2)5;2*1-3-4-2/h4-10,17-18H,3H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3;2*3-4H2,1-2H3.
What are the key properties of butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol?
butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol has a molecular weight of 513.85 g/mol, XLogP of 11.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol is sourced from PubChem (CID 143816040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).