4-butyl-2-decyl-3-octylphenol

C28H50O — CID 66866306

IUPAC4-butyl-2-decyl-3-octylphenol
SMILESCCCCCCCCCCc1c(O)ccc(CCCC)c1CCCCCCCC
InChIInChI=1S/C28H50O/c1-4-7-10-12-14-15-17-19-22-27-26(21-18-16-13-11-8-5-2)25(20-9-6-3)23-24-28(27)29/h23-24,29H,4-22H2,1-3H3
InChIKeyGVEJVUWAJXALIG-UHFFFAOYSA-N
MW402.71 g/mol
LogP9.32
Rot. Bonds19

About 4-butyl-2-decyl-3-octylphenol

4-butyl-2-decyl-3-octylphenol (PubChem CID 66866306) has the molecular formula C28H50O and a molecular weight of 402.71 g/mol. Its IUPAC name is 4-butyl-2-decyl-3-octylphenol.

Molecular Properties

Compound Name4-butyl-2-decyl-3-octylphenol
PubChem CID66866306
Molecular FormulaC28H50O
Molecular Weight402.71 g/mol
Exact Mass402.39
IUPAC Name4-butyl-2-decyl-3-octylphenol
SMILESCCCCCCCCCCc1c(O)ccc(CCCC)c1CCCCCCCC
InChIInChI=1S/C28H50O/c1-4-7-10-12-14-15-17-19-22-27-26(21-18-16-13-11-8-5-2)25(20-9-6-3)23-24-28(27)29/h23-24,29H,4-22H2,1-3H3
InChIKeyGVEJVUWAJXALIG-UHFFFAOYSA-N
XLogP9.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 59.32
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

2,3-dibutyl-4-nonylphenol
CID 23325139
3,4-diheptyl-2-hexylphenol
CID 66866250
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196
2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
CID 70404380
3-butyl-4-ethyl-2-pentylphenol
CID 66866292
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
2-pentyl-3,4-dipropylphenol
CID 66866454
2,3-dihexylbenzene-1,4-diol
CID 69329716
3,4-bis(2-aminoethyl)-2-nonylphenol
CID 160520570
2-dodecyl-4-ethyl-3-propylphenol
CID 66867159
2-butyl-3-hexylphenol
CID 141346396

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-decyl-3-octylphenol?
The IUPAC name of 4-butyl-2-decyl-3-octylphenol (CID 66866306) is 4-butyl-2-decyl-3-octylphenol.
What is the SMILES notation for 4-butyl-2-decyl-3-octylphenol?
The canonical SMILES for 4-butyl-2-decyl-3-octylphenol is CCCCCCCCCCc1c(O)ccc(CCCC)c1CCCCCCCC.
What is the InChIKey of 4-butyl-2-decyl-3-octylphenol?
The InChIKey is GVEJVUWAJXALIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O/c1-4-7-10-12-14-15-17-19-22-27-26(21-18-16-13-11-8-5-2)25(20-9-6-3)23-24-28(27)29/h23-24,29H,4-22H2,1-3H3.
What are the key properties of 4-butyl-2-decyl-3-octylphenol?
4-butyl-2-decyl-3-octylphenol has a molecular weight of 402.71 g/mol, XLogP of 9.32, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-decyl-3-octylphenol is sourced from PubChem (CID 66866306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).