(2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid

C16H25O4P — CID 87673293

IUPAC(2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid
SMILESCCCc1cccc(OP(=O)(O)CCCC=O)c1CCC
InChIInChI=1S/C16H25O4P/c1-3-8-14-10-7-11-16(15(14)9-4-2)20-21(18,19)13-6-5-12-17/h7,10-12H,3-6,8-9,13H2,1-2H3,(H,18,19)
InChIKeyISHFEOFUTQLHNJ-UHFFFAOYSA-N
MW312.35 g/mol
LogP4.13
Rot. Bonds10

About (2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid

(2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid (PubChem CID 87673293) has the molecular formula C16H25O4P and a molecular weight of 312.35 g/mol. Its IUPAC name is (2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid.

Molecular Properties

Compound Name(2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid
PubChem CID87673293
Molecular FormulaC16H25O4P
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Name(2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid
SMILESCCCc1cccc(OP(=O)(O)CCCC=O)c1CCC
InChIInChI=1S/C16H25O4P/c1-3-8-14-10-7-11-16(15(14)9-4-2)20-21(18,19)13-6-5-12-17/h7,10-12H,3-6,8-9,13H2,1-2H3,(H,18,19)
InChIKeyISHFEOFUTQLHNJ-UHFFFAOYSA-N
XLogP4.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dipropylphenoxy)-(2-propylphenyl)phosphinic acid
CID 87674082
2-[2-(2,3-dipropylphenoxy)phenyl]acetic acid
CID 21113142
butyl-(2-butyl-3-nitrophenoxy)phosphinic acid
CID 54481294
(2,3-dipropylphenyl)-methoxyphosphinic acid
CID 87674891
(2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane
CID 141318891
butoxy-(2,3-dipropylphenyl)phosphinic acid
CID 87674111
[2,3-di(nonyl)phenoxy] dihydrogen phosphate
CID 88692553
(2-propylphenyl) formate
CID 54498769
1-bis(2-propylphenoxy)phosphoryl-2,3-dibutylbenzene
CID 87672742
2-[(2,3-dipropylphenoxy)methyl]phenol
CID 67181390
3-[(2,3-diethylphenoxy)-hydroxyphosphoryl]pentan-3-ylphosphonic acid
CID 56628902
[[2,3-di(nonyl)phenoxy]-hydroxyphosphinothioyl] hypochlorite
CID 88766584

Frequently Asked Questions

What is the IUPAC name of (2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid?
The IUPAC name of (2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid (CID 87673293) is (2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid.
What is the SMILES notation for (2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid?
The canonical SMILES for (2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid is CCCc1cccc(OP(=O)(O)CCCC=O)c1CCC.
What is the InChIKey of (2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid?
The InChIKey is ISHFEOFUTQLHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O4P/c1-3-8-14-10-7-11-16(15(14)9-4-2)20-21(18,19)13-6-5-12-17/h7,10-12H,3-6,8-9,13H2,1-2H3,(H,18,19).
What are the key properties of (2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid?
(2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid has a molecular weight of 312.35 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dipropylphenoxy)-(4-oxobutyl)phosphinic acid is sourced from PubChem (CID 87673293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).