1,1'-biphenyl;phosphono 2-methylbutanoate

C17H21O5P — CID 174600883

IUPAC1,1'-biphenyl;phosphono 2-methylbutanoate
SMILESCCC(C)C(=O)OP(=O)(O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C5H11O5P/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4(2)5(6)10-11(7,8)9/h1-10H;4H,3H2,1-2H3,(H2,7,8,9)
InChIKeyUYIMUEIBOLWUDN-UHFFFAOYSA-N
MW336.32 g/mol
LogP4.02
Rot. Bonds4

About 1,1'-biphenyl;phosphono 2-methylbutanoate

1,1'-biphenyl;phosphono 2-methylbutanoate (PubChem CID 174600883) has the molecular formula C17H21O5P and a molecular weight of 336.32 g/mol. Its IUPAC name is 1,1'-biphenyl;phosphono 2-methylbutanoate.

Molecular Properties

Compound Name1,1'-biphenyl;phosphono 2-methylbutanoate
PubChem CID174600883
Molecular FormulaC17H21O5P
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name1,1'-biphenyl;phosphono 2-methylbutanoate
SMILESCCC(C)C(=O)OP(=O)(O)O.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C5H11O5P/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4(2)5(6)10-11(7,8)9/h1-10H;4H,3H2,1-2H3,(H2,7,8,9)
InChIKeyUYIMUEIBOLWUDN-UHFFFAOYSA-N
XLogP4.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-phenylphenoxy)methyl 2-methylbutanoate
CID 58925073
2-methylbutanoyloxy(triphenyl)phosphanium
CID 174535437
2-phenylethenyl (2S)-2-methylbutanoate
CID 175008334
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
ethyl 2-methylbutanoate;styrene
CID 91021086
dimethoxyphosphoryl 2-methylbutanoate
CID 174709594
phosphono (2S)-2-(N-methoxyanilino)propanoate
CID 57269453
2-phenylbutan-2-yl 2-methylbutanoate
CID 59331016
1,1'-biphenyl;propanamide
CID 155213147
(2-phenylphenyl) 2-methylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate
CID 123606407
phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate
CID 54098175

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;phosphono 2-methylbutanoate?
The IUPAC name of 1,1'-biphenyl;phosphono 2-methylbutanoate (CID 174600883) is 1,1'-biphenyl;phosphono 2-methylbutanoate.
What is the SMILES notation for 1,1'-biphenyl;phosphono 2-methylbutanoate?
The canonical SMILES for 1,1'-biphenyl;phosphono 2-methylbutanoate is CCC(C)C(=O)OP(=O)(O)O.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;phosphono 2-methylbutanoate?
The InChIKey is UYIMUEIBOLWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C5H11O5P/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-3-4(2)5(6)10-11(7,8)9/h1-10H;4H,3H2,1-2H3,(H2,7,8,9).
What are the key properties of 1,1'-biphenyl;phosphono 2-methylbutanoate?
1,1'-biphenyl;phosphono 2-methylbutanoate has a molecular weight of 336.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;phosphono 2-methylbutanoate is sourced from PubChem (CID 174600883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).