butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid

C20H33O2P — CID 175426900

IUPACbutyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid
SMILESCCCCC(=Cc1ccc(P(=O)(O)CCCC)cc1)CCCC
InChIInChI=1S/C20H33O2P/c1-4-7-10-18(11-8-5-2)17-19-12-14-20(15-13-19)23(21,22)16-9-6-3/h12-15,17H,4-11,16H2,1-3H3,(H,21,22)
InChIKeyORXALFPBIFQSOO-UHFFFAOYSA-N
MW336.46 g/mol
LogP6.15
Rot. Bonds11

About butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid

butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid (PubChem CID 175426900) has the molecular formula C20H33O2P and a molecular weight of 336.46 g/mol. Its IUPAC name is butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid.

Molecular Properties

Compound Namebutyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid
PubChem CID175426900
Molecular FormulaC20H33O2P
Molecular Weight336.46 g/mol
Exact Mass336.22
IUPAC Namebutyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid
SMILESCCCCC(=Cc1ccc(P(=O)(O)CCCC)cc1)CCCC
InChIInChI=1S/C20H33O2P/c1-4-7-10-18(11-8-5-2)17-19-12-14-20(15-13-19)23(21,22)16-9-6-3/h12-15,17H,4-11,16H2,1-3H3,(H,21,22)
InChIKeyORXALFPBIFQSOO-UHFFFAOYSA-N
XLogP6.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid
CID 19011083
(4-chlorophenyl)-propylphosphinic acid
CID 66861527
bis[4-(butylamino)phenyl]phosphinic acid
CID 139517434
1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene
CID 87701938
3-benzylideneoctanoate
CID 20981574
2-(chloromethyl)oct-1-enylbenzene
CID 69226716
(2E)-2-benzylidenehexanoic acid
CID 5354388
[(4E)-4-benzylideneoct-1-ynyl]-trimethylsilane
CID 101369380
2-butylhex-1-enyl-[2-[2-butylhex-1-enyl(hydroxy)phosphoryl]oxycarbonylbenzoyl]oxyphosphinic acid
CID 174738003
[(2Z)-2-benzylideneheptyl] acetate
CID 5371723
6-amino-N-[(2Z)-2-benzylideneheptyl]-N-(2-methylpropyl)hexanamide
CID 6247566
2-(methoxymethyl)dec-1-enylbenzene
CID 173133002

Frequently Asked Questions

What is the IUPAC name of butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid?
The IUPAC name of butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid (CID 175426900) is butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid.
What is the SMILES notation for butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid?
The canonical SMILES for butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid is CCCCC(=Cc1ccc(P(=O)(O)CCCC)cc1)CCCC.
What is the InChIKey of butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid?
The InChIKey is ORXALFPBIFQSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O2P/c1-4-7-10-18(11-8-5-2)17-19-12-14-20(15-13-19)23(21,22)16-9-6-3/h12-15,17H,4-11,16H2,1-3H3,(H,21,22).
What are the key properties of butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid?
butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid has a molecular weight of 336.46 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[4-(2-butylhex-1-enyl)phenyl]phosphinic acid is sourced from PubChem (CID 175426900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).