4-butyl-3-pentyl-2-phenoxyphenol

C21H28O2 — CID 66865510

IUPAC4-butyl-3-pentyl-2-phenoxyphenol
SMILESCCCCCc1c(CCCC)ccc(O)c1Oc1ccccc1
InChIInChI=1S/C21H28O2/c1-3-5-8-14-19-17(11-6-4-2)15-16-20(22)21(19)23-18-12-9-7-10-13-18/h7,9-10,12-13,15-16,22H,3-6,8,11,14H2,1-2H3
InChIKeyDPKNUGUZAJEWEC-UHFFFAOYSA-N
MW312.45 g/mol
LogP6.26
Rot. Bonds9

About 4-butyl-3-pentyl-2-phenoxyphenol

4-butyl-3-pentyl-2-phenoxyphenol (PubChem CID 66865510) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-butyl-3-pentyl-2-phenoxyphenol.

Molecular Properties

Compound Name4-butyl-3-pentyl-2-phenoxyphenol
PubChem CID66865510
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name4-butyl-3-pentyl-2-phenoxyphenol
SMILESCCCCCc1c(CCCC)ccc(O)c1Oc1ccccc1
InChIInChI=1S/C21H28O2/c1-3-5-8-14-19-17(11-6-4-2)15-16-20(22)21(19)23-18-12-9-7-10-13-18/h7,9-10,12-13,15-16,22H,3-6,8,11,14H2,1-2H3
InChIKeyDPKNUGUZAJEWEC-UHFFFAOYSA-N
XLogP6.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-3-nonyl-2-phenoxyphenol
CID 66867200
3,4-di(nonyl)-2-phenoxyphenol
CID 66867862
4-hexyl-3-nonyl-2-phenoxyphenol
CID 66865889
2-phenoxy-1,3-di(tetradecyl)benzene
CID 101292182
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
4-heptyl-3-nonyl-2-phenylphenol
CID 66865847
3-decyl-4-pentyl-2-phenylphenol
CID 66867188
3,4-diheptyl-2-hexylphenol
CID 66866250
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
2,3,4-tris(2,3,4-tributylphenoxy)phenol
CID 67178539
2-butyl-3-hexylphenol
CID 141346396

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-pentyl-2-phenoxyphenol?
The IUPAC name of 4-butyl-3-pentyl-2-phenoxyphenol (CID 66865510) is 4-butyl-3-pentyl-2-phenoxyphenol.
What is the SMILES notation for 4-butyl-3-pentyl-2-phenoxyphenol?
The canonical SMILES for 4-butyl-3-pentyl-2-phenoxyphenol is CCCCCc1c(CCCC)ccc(O)c1Oc1ccccc1.
What is the InChIKey of 4-butyl-3-pentyl-2-phenoxyphenol?
The InChIKey is DPKNUGUZAJEWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-5-8-14-19-17(11-6-4-2)15-16-20(22)21(19)23-18-12-9-7-10-13-18/h7,9-10,12-13,15-16,22H,3-6,8,11,14H2,1-2H3.
What are the key properties of 4-butyl-3-pentyl-2-phenoxyphenol?
4-butyl-3-pentyl-2-phenoxyphenol has a molecular weight of 312.45 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-pentyl-2-phenoxyphenol is sourced from PubChem (CID 66865510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).