3-butyl-4-ethyl-2-pentylphenol

C17H28O — CID 66866292

IUPAC3-butyl-4-ethyl-2-pentylphenol
SMILESCCCCCc1c(O)ccc(CC)c1CCCC
InChIInChI=1S/C17H28O/c1-4-7-9-11-16-15(10-8-5-2)14(6-3)12-13-17(16)18/h12-13,18H,4-11H2,1-3H3
InChIKeyLKHZVPINUYQKPO-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.03
Rot. Bonds8

About 3-butyl-4-ethyl-2-pentylphenol

3-butyl-4-ethyl-2-pentylphenol (PubChem CID 66866292) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-butyl-4-ethyl-2-pentylphenol.

Molecular Properties

Compound Name3-butyl-4-ethyl-2-pentylphenol
PubChem CID66866292
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name3-butyl-4-ethyl-2-pentylphenol
SMILESCCCCCc1c(O)ccc(CC)c1CCCC
InChIInChI=1S/C17H28O/c1-4-7-9-11-16-15(10-8-5-2)14(6-3)12-13-17(16)18/h12-13,18H,4-11H2,1-3H3
InChIKeyLKHZVPINUYQKPO-UHFFFAOYSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.03
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

4-ethyl-3-hexyl-2-octylphenol
CID 66866506
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
2-dodecyl-4-ethyl-3-propylphenol
CID 66867159
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
3,4-diheptyl-2-hexylphenol
CID 66866250
2-pentyl-3,4-dipropylphenol
CID 66866454
2,3-dihexylbenzene-1,4-diol
CID 69329716
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196
3-ethyl-2-octylphenol
CID 66867297
2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
CID 70404380
3,4-bis(2-aminoethyl)-2-nonylphenol
CID 160520570

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-ethyl-2-pentylphenol?
The IUPAC name of 3-butyl-4-ethyl-2-pentylphenol (CID 66866292) is 3-butyl-4-ethyl-2-pentylphenol.
What is the SMILES notation for 3-butyl-4-ethyl-2-pentylphenol?
The canonical SMILES for 3-butyl-4-ethyl-2-pentylphenol is CCCCCc1c(O)ccc(CC)c1CCCC.
What is the InChIKey of 3-butyl-4-ethyl-2-pentylphenol?
The InChIKey is LKHZVPINUYQKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-4-7-9-11-16-15(10-8-5-2)14(6-3)12-13-17(16)18/h12-13,18H,4-11H2,1-3H3.
What are the key properties of 3-butyl-4-ethyl-2-pentylphenol?
3-butyl-4-ethyl-2-pentylphenol has a molecular weight of 248.41 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-ethyl-2-pentylphenol is sourced from PubChem (CID 66866292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).