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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Iprobenfos
CID 33294
Diethyl benzylphosphonate
CID 14122
Diethyl P-((4-methylphenyl)methyl)phosphonate
CID 3050
Dibutyl P-(phenylmethyl)phosphonate
CID 123200
Phosphonic acid, P,P'-(1,4-phenylenebis(methylene))bis-, P,P,P',P'-tetraethyl ester
CID 78303
Bis(1-Methylethyl) [2-(Sulfanylmethyl)phenyl]phosphonate
CID 46173032
Diethyl P-(1-phenylethyl)phosphonate
CID 99789
beta-Styrenephosphonic acid, dioctyl ester
CID 5381006
Phosphonic acid, tolyl-, diethyl ester
CID 206739
Diethyl (4-Cyanobenzyl)phosphonate
CID 241438
Diisopropyl mercapto(phenyl)methylphosphonate
CID 21576785
Dimethyl P-(phenylmethyl)phosphonate
CID 305789

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).