[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid

C15H33O4P — CID 46937103

IUPAC[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)P(=O)(O)O
InChIInChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1
InChIKeyIJNCEETVCWDDQB-KFWWJZLASA-N
MW308.40 g/mol
LogP4.14
Rot. Bonds11

About [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid

[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid (PubChem CID 46937103) has the molecular formula C15H33O4P and a molecular weight of 308.40 g/mol. Its IUPAC name is [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid.

Molecular Properties

Compound Name[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid
PubChem CID46937103
Molecular FormulaC15H33O4P
Molecular Weight308.40 g/mol
Exact Mass308.21
IUPAC Name[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)P(=O)(O)O
InChIInChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1
InChIKeyIJNCEETVCWDDQB-KFWWJZLASA-N
XLogP4.14
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid?
The IUPAC name of [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid (CID 46937103) is [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid.
What is the SMILES notation for [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid?
The canonical SMILES for [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid is CC(C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)P(=O)(O)O.
What is the InChIKey of [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid?
The InChIKey is IJNCEETVCWDDQB-KFWWJZLASA-N. The full InChI is InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1.
What are the key properties of [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid?
[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid has a molecular weight of 308.40 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid is sourced from PubChem (CID 46937103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).