4-(2-butylheptyl)phenol

C17H28O — CID 118370129

IUPAC4-(2-butylheptyl)phenol
SMILESCCCCCC(CCCC)Cc1ccc(O)cc1
InChIInChI=1S/C17H28O/c1-3-5-7-9-15(8-6-4-2)14-16-10-12-17(18)13-11-16/h10-13,15,18H,3-9,14H2,1-2H3
InChIKeyWYYIIUHMUVYBCQ-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.32
Rot. Bonds9

About 4-(2-butylheptyl)phenol

4-(2-butylheptyl)phenol (PubChem CID 118370129) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-(2-butylheptyl)phenol.

Molecular Properties

Compound Name4-(2-butylheptyl)phenol
PubChem CID118370129
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name4-(2-butylheptyl)phenol
SMILESCCCCCC(CCCC)Cc1ccc(O)cc1
InChIInChI=1S/C17H28O/c1-3-5-7-9-15(8-6-4-2)14-16-10-12-17(18)13-11-16/h10-13,15,18H,3-9,14H2,1-2H3
InChIKeyWYYIIUHMUVYBCQ-UHFFFAOYSA-N
XLogP5.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.32
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-(2-butyltetradecyl)phenol
CID 70630098
1-(4-hydroxyphenyl)octane-2,3-diol
CID 91510264
4-(3-heptyldodecyl)phenol
CID 118876079
4-(2-aminooctyl)phenol
CID 69403996
1-(4-hydroxyphenyl)heptane-2,3-diol
CID 91525672
4-[2-[1-(4-hydroxyphenyl)dodecan-2-ylsulfanyl]dodecyl]phenol
CID 21440314
4-(2-hexyldecyl)aniline
CID 68751283
1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene
CID 71404252
4-[(2S,3R)-2-amino-3-hydroxydodecyl]phenol
CID 118735813
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387

Frequently Asked Questions

What is the IUPAC name of 4-(2-butylheptyl)phenol?
The IUPAC name of 4-(2-butylheptyl)phenol (CID 118370129) is 4-(2-butylheptyl)phenol.
What is the SMILES notation for 4-(2-butylheptyl)phenol?
The canonical SMILES for 4-(2-butylheptyl)phenol is CCCCCC(CCCC)Cc1ccc(O)cc1.
What is the InChIKey of 4-(2-butylheptyl)phenol?
The InChIKey is WYYIIUHMUVYBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-3-5-7-9-15(8-6-4-2)14-16-10-12-17(18)13-11-16/h10-13,15,18H,3-9,14H2,1-2H3.
What are the key properties of 4-(2-butylheptyl)phenol?
4-(2-butylheptyl)phenol has a molecular weight of 248.41 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butylheptyl)phenol is sourced from PubChem (CID 118370129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).