2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol

C29H52O — CID 139832101

IUPAC2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol
SMILESCCCCCCCc1c(O)c(CCCC)c(CCC)c(CC)c1CCCCCCC
InChIInChI=1S/C29H52O/c1-6-11-14-16-18-22-26-24(10-5)25(20-9-4)27(21-13-8-3)29(30)28(26)23-19-17-15-12-7-2/h30H,6-23H2,1-5H3
InChIKeyYIZJBKIQZOGYFH-UHFFFAOYSA-N
MW416.73 g/mol
LogP9.28
Rot. Bonds18

About 2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol

2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol (PubChem CID 139832101) has the molecular formula C29H52O and a molecular weight of 416.73 g/mol. Its IUPAC name is 2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol.

Molecular Properties

Compound Name2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol
PubChem CID139832101
Molecular FormulaC29H52O
Molecular Weight416.73 g/mol
Exact Mass416.40
IUPAC Name2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol
SMILESCCCCCCCc1c(O)c(CCCC)c(CCC)c(CC)c1CCCCCCC
InChIInChI=1S/C29H52O/c1-6-11-14-16-18-22-26-24(10-5)25(20-9-4)27(21-13-8-3)29(30)28(26)23-19-17-15-12-7-2/h30H,6-23H2,1-5H3
InChIKeyYIZJBKIQZOGYFH-UHFFFAOYSA-N
XLogP9.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5,6-diheptyl-4-methyl-3-propylphenol
CID 139832227
1,3,5-tributyl-2,4,6-triethylbenzene
CID 10925571
2-butyl-3-ethyl-4,5,6-trimethylphenol
CID 139832207
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
2-hexyl-3,5,6-trimethylbenzene-1,4-diol
CID 54410665
2,3,5-tributyl-6-phosphanylbenzene-1,4-diol
CID 87069120
4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
CID 87875373
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one
CID 91745859
2-dodecyl-4-ethyl-3-propylphenol
CID 66867159
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol?
The IUPAC name of 2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol (CID 139832101) is 2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol.
What is the SMILES notation for 2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol?
The canonical SMILES for 2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol is CCCCCCCc1c(O)c(CCCC)c(CCC)c(CC)c1CCCCCCC.
What is the InChIKey of 2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol?
The InChIKey is YIZJBKIQZOGYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O/c1-6-11-14-16-18-22-26-24(10-5)25(20-9-4)27(21-13-8-3)29(30)28(26)23-19-17-15-12-7-2/h30H,6-23H2,1-5H3.
What are the key properties of 2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol?
2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol has a molecular weight of 416.73 g/mol, XLogP of 9.28, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol is sourced from PubChem (CID 139832101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).