butyl-[4-(3-chlorophenyl)butyl]phosphinic acid

C14H22ClO2P — CID 172814353

IUPACbutyl-[4-(3-chlorophenyl)butyl]phosphinic acid
SMILESCCCCP(=O)(O)CCCCc1cccc(Cl)c1
InChIInChI=1S/C14H22ClO2P/c1-2-3-10-18(16,17)11-5-4-7-13-8-6-9-14(15)12-13/h6,8-9,12H,2-5,7,10-11H2,1H3,(H,16,17)
InChIKeySPOQTMXKFUNRPK-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.73
Rot. Bonds8

About butyl-[4-(3-chlorophenyl)butyl]phosphinic acid

butyl-[4-(3-chlorophenyl)butyl]phosphinic acid (PubChem CID 172814353) has the molecular formula C14H22ClO2P and a molecular weight of 288.75 g/mol. Its IUPAC name is butyl-[4-(3-chlorophenyl)butyl]phosphinic acid.

Molecular Properties

Compound Namebutyl-[4-(3-chlorophenyl)butyl]phosphinic acid
PubChem CID172814353
Molecular FormulaC14H22ClO2P
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Namebutyl-[4-(3-chlorophenyl)butyl]phosphinic acid
SMILESCCCCP(=O)(O)CCCCc1cccc(Cl)c1
InChIInChI=1S/C14H22ClO2P/c1-2-3-10-18(16,17)11-5-4-7-13-8-6-9-14(15)12-13/h6,8-9,12H,2-5,7,10-11H2,1H3,(H,16,17)
InChIKeySPOQTMXKFUNRPK-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-octylbenzene
CID 11458768
butyl(2-phenylethyl)phosphinic acid;iron
CID 159791741
6-(3-chlorophenyl)hexan-3-one
CID 64520537
N-[3-(3-chlorophenyl)propyl]pentanamide
CID 10562858
6-(3-chlorophenyl)-2,2-dimethylhexan-3-one
CID 64505258
N-[4-(3-chlorophenyl)butyl]propane-1-sulfonamide
CID 110601627
1-chloro-3-propylbenzene;formyl chloride
CID 174310499
3-N-[2-(3-chlorophenyl)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109056265
2-(3-chlorophenyl)ethyl pentanoate
CID 141256814
1-(7-tert-butylsulfonylheptyl)-3-chlorobenzene
CID 159161335
1,3-di(tetradecyl)benzene
CID 91053224
alumane;butyl(propyl)phosphinic acid
CID 174987333

Frequently Asked Questions

What is the IUPAC name of butyl-[4-(3-chlorophenyl)butyl]phosphinic acid?
The IUPAC name of butyl-[4-(3-chlorophenyl)butyl]phosphinic acid (CID 172814353) is butyl-[4-(3-chlorophenyl)butyl]phosphinic acid.
What is the SMILES notation for butyl-[4-(3-chlorophenyl)butyl]phosphinic acid?
The canonical SMILES for butyl-[4-(3-chlorophenyl)butyl]phosphinic acid is CCCCP(=O)(O)CCCCc1cccc(Cl)c1.
What is the InChIKey of butyl-[4-(3-chlorophenyl)butyl]phosphinic acid?
The InChIKey is SPOQTMXKFUNRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClO2P/c1-2-3-10-18(16,17)11-5-4-7-13-8-6-9-14(15)12-13/h6,8-9,12H,2-5,7,10-11H2,1H3,(H,16,17).
What are the key properties of butyl-[4-(3-chlorophenyl)butyl]phosphinic acid?
butyl-[4-(3-chlorophenyl)butyl]phosphinic acid has a molecular weight of 288.75 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[4-(3-chlorophenyl)butyl]phosphinic acid is sourced from PubChem (CID 172814353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).