tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid

C13H27O5P — CID 130398403

IUPACtert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid
SMILESCC(C)(C)C(=O)CCOCCOP(=O)(O)C(C)(C)C
InChIInChI=1S/C13H27O5P/c1-12(2,3)11(14)7-8-17-9-10-18-19(15,16)13(4,5)6/h7-10H2,1-6H3,(H,15,16)
InChIKeyYKHKSDIKDQNYSQ-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.01
Rot. Bonds7

About tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid

tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid (PubChem CID 130398403) has the molecular formula C13H27O5P and a molecular weight of 294.33 g/mol. Its IUPAC name is tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid.

Molecular Properties

Compound Nametert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid
PubChem CID130398403
Molecular FormulaC13H27O5P
Molecular Weight294.33 g/mol
Exact Mass294.16
IUPAC Nametert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid
SMILESCC(C)(C)C(=O)CCOCCOP(=O)(O)C(C)(C)C
InChIInChI=1S/C13H27O5P/c1-12(2,3)11(14)7-8-17-9-10-18-19(15,16)13(4,5)6/h7-10H2,1-6H3,(H,15,16)
InChIKeyYKHKSDIKDQNYSQ-UHFFFAOYSA-N
XLogP3.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 162486485
1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one
CID 88916536
4,4-dimethyl-1-[2-[2-(propylamino)ethoxy]ethoxy]pentan-3-one
CID 160706434
1-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 59078266
1-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one;ethane;molecular hydrogen
CID 156735954
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one;1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 157213065
6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
butoxy(tert-butyl)phosphinic acid
CID 15271226
4,4-dimethyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]pentan-3-one
CID 59866714
N-[2-[2-[2-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 158125954
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,3-dimethylbutan-2-one
CID 113427120
tert-butyl(5,5-dimethylhexoxy)phosphinic acid
CID 171719302

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid?
The IUPAC name of tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid (CID 130398403) is tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid.
What is the SMILES notation for tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid?
The canonical SMILES for tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid is CC(C)(C)C(=O)CCOCCOP(=O)(O)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid?
The InChIKey is YKHKSDIKDQNYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O5P/c1-12(2,3)11(14)7-8-17-9-10-18-19(15,16)13(4,5)6/h7-10H2,1-6H3,(H,15,16).
What are the key properties of tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid?
tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid has a molecular weight of 294.33 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(4,4-dimethyl-3-oxopentoxy)ethoxy]phosphinic acid is sourced from PubChem (CID 130398403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).