[4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid

C15H25O3P — CID 143490868

IUPAC[4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid
SMILESCCCC[C@@H](C)[C@H](C)c1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C15H25O3P/c1-4-5-6-12(2)13(3)15-9-7-14(8-10-15)11-19(16,17)18/h7-10,12-13H,4-6,11H2,1-3H3,(H2,16,17,18)/t12-,13+/m1/s1
InChIKeyWFQIXYULNYAFBW-OLZOCXBDSA-N
MW284.34 g/mol
LogP4.29
Rot. Bonds7

About [4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid

[4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid (PubChem CID 143490868) has the molecular formula C15H25O3P and a molecular weight of 284.34 g/mol. Its IUPAC name is [4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid
PubChem CID143490868
Molecular FormulaC15H25O3P
Molecular Weight284.34 g/mol
Exact Mass284.15
IUPAC Name[4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid
SMILESCCCC[C@@H](C)[C@H](C)c1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C15H25O3P/c1-4-5-6-12(2)13(3)15-9-7-14(8-10-15)11-19(16,17)18/h7-10,12-13H,4-6,11H2,1-3H3,(H2,16,17,18)/t12-,13+/m1/s1
InChIKeyWFQIXYULNYAFBW-OLZOCXBDSA-N
XLogP4.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid (CID 143490868) is [4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid is CCCC[C@@H](C)[C@H](C)c1ccc(CP(=O)(O)O)cc1.
What is the InChIKey of [4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid?
The InChIKey is WFQIXYULNYAFBW-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H25O3P/c1-4-5-6-12(2)13(3)15-9-7-14(8-10-15)11-19(16,17)18/h7-10,12-13H,4-6,11H2,1-3H3,(H2,16,17,18)/t12-,13+/m1/s1.
What are the key properties of [4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid?
[4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid has a molecular weight of 284.34 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R)-3-methylheptan-2-yl]phenyl]methylphosphonic acid is sourced from PubChem (CID 143490868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).