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

C28H50O — CID 139832227

IUPAC2-butyl-5,6-diheptyl-4-methyl-3-propylphenol
SMILESCCCCCCCc1c(C)c(CCC)c(CCCC)c(O)c1CCCCCCC
InChIInChI=1S/C28H50O/c1-6-10-13-15-17-21-25-23(5)24(19-9-4)26(20-12-8-3)28(29)27(25)22-18-16-14-11-7-2/h29H,6-22H2,1-5H3
InChIKeyXYOUOHNSEBBCQY-UHFFFAOYSA-N
MW402.71 g/mol
LogP9.02
Rot. Bonds17

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

2-butyl-5,6-diheptyl-4-methyl-3-propylphenol (PubChem CID 139832227) has the molecular formula C28H50O and a molecular weight of 402.71 g/mol. Its IUPAC name is 2-butyl-5,6-diheptyl-4-methyl-3-propylphenol.

Molecular Properties

Compound Name2-butyl-5,6-diheptyl-4-methyl-3-propylphenol
PubChem CID139832227
Molecular FormulaC28H50O
Molecular Weight402.71 g/mol
Exact Mass402.39
IUPAC Name2-butyl-5,6-diheptyl-4-methyl-3-propylphenol
SMILESCCCCCCCc1c(C)c(CCC)c(CCCC)c(O)c1CCCCCCC
InChIInChI=1S/C28H50O/c1-6-10-13-15-17-21-25-23(5)24(19-9-4)26(20-12-8-3)28(29)27(25)22-18-16-14-11-7-2/h29H,6-22H2,1-5H3
InChIKeyXYOUOHNSEBBCQY-UHFFFAOYSA-N
XLogP9.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 59.02
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-4-ethyl-5,6-diheptyl-3-propylphenol
CID 139832101
2-hexyl-3,5,6-trimethylbenzene-1,4-diol
CID 54410665
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
1,3,5-tributyl-2,4,6-trimethylbenzene
CID 123628431
4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol
CID 71394054
2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
CID 175131285
2,3,5-tributyl-6-[(2-hydroxyphenyl)methyl]-4-methylphenol
CID 151256015
2,3,5-tributyl-6-phosphanylbenzene-1,4-diol
CID 87069120
1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one
CID 91745859
2-butyl-3-ethyl-4,5,6-trimethylphenol
CID 139832207
1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene
CID 59510137
2,3-dihexylbenzene-1,4-diol
CID 69329716

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,6-diheptyl-4-methyl-3-propylphenol?
The IUPAC name of 2-butyl-5,6-diheptyl-4-methyl-3-propylphenol (CID 139832227) is 2-butyl-5,6-diheptyl-4-methyl-3-propylphenol.
What is the SMILES notation for 2-butyl-5,6-diheptyl-4-methyl-3-propylphenol?
The canonical SMILES for 2-butyl-5,6-diheptyl-4-methyl-3-propylphenol is CCCCCCCc1c(C)c(CCC)c(CCCC)c(O)c1CCCCCCC.
What is the InChIKey of 2-butyl-5,6-diheptyl-4-methyl-3-propylphenol?
The InChIKey is XYOUOHNSEBBCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O/c1-6-10-13-15-17-21-25-23(5)24(19-9-4)26(20-12-8-3)28(29)27(25)22-18-16-14-11-7-2/h29H,6-22H2,1-5H3.
What are the key properties of 2-butyl-5,6-diheptyl-4-methyl-3-propylphenol?
2-butyl-5,6-diheptyl-4-methyl-3-propylphenol has a molecular weight of 402.71 g/mol, XLogP of 9.02, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,6-diheptyl-4-methyl-3-propylphenol is sourced from PubChem (CID 139832227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).