butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid

C12H21O4P — CID 174758870

IUPACbutane;(4-hydroxy-3-methylphenyl)methylphosphonic acid
SMILESCCCC.Cc1cc(CP(=O)(O)O)ccc1O
InChIInChI=1S/C8H11O4P.C4H10/c1-6-4-7(2-3-8(6)9)5-13(10,11)12;1-3-4-2/h2-4,9H,5H2,1H3,(H2,10,11,12);3-4H2,1-2H3
InChIKeyCLTPUVZESAUFPH-UHFFFAOYSA-N
MW260.27 g/mol
LogP3.18
Rot. Bonds3

About butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid

butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid (PubChem CID 174758870) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid.

Molecular Properties

Compound Namebutane;(4-hydroxy-3-methylphenyl)methylphosphonic acid
PubChem CID174758870
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Namebutane;(4-hydroxy-3-methylphenyl)methylphosphonic acid
SMILESCCCC.Cc1cc(CP(=O)(O)O)ccc1O
InChIInChI=1S/C8H11O4P.C4H10/c1-6-4-7(2-3-8(6)9)5-13(10,11)12;1-3-4-2/h2-4,9H,5H2,1H3,(H2,10,11,12);3-4H2,1-2H3
InChIKeyCLTPUVZESAUFPH-UHFFFAOYSA-N
XLogP3.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2-methylphenol
CID 10964856
acetaldehyde;4-ethyl-2-methylphenol
CID 143589394
[2-ethyl-4-(phosphonomethyl)phenyl]methylphosphonic acid
CID 88617789
(3-hydroxy-4-methoxyphenyl)methylphosphonic acid
CID 20634483
1-(4-hydroxy-3-methylphenyl)pentan-2-one
CID 118271317
(4-methylphenyl)methylphosphonic acid
CID 2773801
2-methyl-4-octadecylphenol
CID 3022311
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
4-[(2R,3R)-3-[(4-hydroxy-3-methylphenyl)methyl]-2-propylhexyl]-2-methylphenol
CID 121339044
[2,4-bis(phosphonomethyl)phenyl]methylphosphonic acid
CID 10247916
4-(2-methoxyethyl)-2-methylphenol
CID 19977526
2-methyl-4-(methylsulfonylmethyl)phenol
CID 117220099

Frequently Asked Questions

What is the IUPAC name of butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid?
The IUPAC name of butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid (CID 174758870) is butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid.
What is the SMILES notation for butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid?
The canonical SMILES for butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid is CCCC.Cc1cc(CP(=O)(O)O)ccc1O.
What is the InChIKey of butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid?
The InChIKey is CLTPUVZESAUFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O4P.C4H10/c1-6-4-7(2-3-8(6)9)5-13(10,11)12;1-3-4-2/h2-4,9H,5H2,1H3,(H2,10,11,12);3-4H2,1-2H3.
What are the key properties of butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid?
butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid has a molecular weight of 260.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(4-hydroxy-3-methylphenyl)methylphosphonic acid is sourced from PubChem (CID 174758870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).