butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid

C12H19O3P — CID 87175597

IUPACbutan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)Cc1ccc(C)cc1
InChIInChI=1S/C12H19O3P/c1-4-11(3)15-16(13,14)9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H,13,14)
InChIKeyXRLVWVFTCRLXPB-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.50
Rot. Bonds5

About butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid

butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid (PubChem CID 87175597) has the molecular formula C12H19O3P and a molecular weight of 242.25 g/mol. Its IUPAC name is butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid
PubChem CID87175597
Molecular FormulaC12H19O3P
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Namebutan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)Cc1ccc(C)cc1
InChIInChI=1S/C12H19O3P/c1-4-11(3)15-16(13,14)9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H,13,14)
InChIKeyXRLVWVFTCRLXPB-UHFFFAOYSA-N
XLogP3.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yloxy-[[4-(2-hydroxyethoxy)phenyl]methyl]phosphinic acid
CID 87176074
butan-2-yloxy-[[4-(4-hydroxyphenyl)sulfanylphenyl]methyl]phosphinic acid
CID 87175755
(4-methylphenyl)methylphosphonic acid
CID 2773801
1-(2,3-dimethylpentyl)-4-methylbenzene
CID 91405313
1-(4-methylphenyl)propan-2-ylphosphonic acid
CID 68827855
butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid
CID 87760654
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
3-aminopropyl(butan-2-yloxy)phosphinic acid
CID 87168321
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
butane;1-ethyl-4-methylbenzene;methane;2-methylpropane
CID 160516837
N-diethoxyphosphoryl-1-(4-methylphenyl)methanamine
CID 10848734
formaldehyde;1-methyl-4-(2-methylbutyl)benzene
CID 143236225

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid (CID 87175597) is butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid is CCC(C)OP(=O)(O)Cc1ccc(C)cc1.
What is the InChIKey of butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid?
The InChIKey is XRLVWVFTCRLXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3P/c1-4-11(3)15-16(13,14)9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H,13,14).
What are the key properties of butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid?
butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid has a molecular weight of 242.25 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[(4-methylphenyl)methyl]phosphinic acid is sourced from PubChem (CID 87175597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).