[1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid

C8H17O5P — CID 175201868

IUPAC[1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid
SMILESCC(C)CCOC(CC=O)P(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-7(2)4-6-13-8(3-5-9)14(10,11)12/h5,7-8H,3-4,6H2,1-2H3,(H2,10,11,12)
InChIKeyAQMJBDRYMNXXQU-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.14
Rot. Bonds7

About [1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid

[1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid (PubChem CID 175201868) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is [1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid
PubChem CID175201868
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Name[1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid
SMILESCC(C)CCOC(CC=O)P(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-7(2)4-6-13-8(3-5-9)14(10,11)12/h5,7-8H,3-4,6H2,1-2H3,(H2,10,11,12)
InChIKeyAQMJBDRYMNXXQU-UHFFFAOYSA-N
XLogP1.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azanium 3-methylbutyl dihydrogen phosphate
CID 21149534
1-(3-methylbutoxy)ethyl formate
CID 173200690
3-methylbutoxymethanediol
CID 54490534
3-methylbutoxy(trifluoromethyl)phosphinic acid
CID 154237685
3-[2-(3-methylbutoxy)ethoxy]propanal
CID 122463238
3-methoxy-6-methylheptanal
CID 87292037
4-oxobutan-2-yl phosphono hydrogen phosphate
CID 141081747
3-ethyl-5-methoxypentanal
CID 130284598
3-hydroxy-4,8-dimethylnonanal
CID 87291569
3,3-bis(dimethoxyphosphoryl)propanal
CID 19418486
1-but-3-en-2-yloxy-3-methylbutane
CID 87270981
2-(3-methylbutoxy)butyl formate
CID 58489169

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid?
The IUPAC name of [1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid (CID 175201868) is [1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid?
The canonical SMILES for [1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid is CC(C)CCOC(CC=O)P(=O)(O)O.
What is the InChIKey of [1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid?
The InChIKey is AQMJBDRYMNXXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-7(2)4-6-13-8(3-5-9)14(10,11)12/h5,7-8H,3-4,6H2,1-2H3,(H2,10,11,12).
What are the key properties of [1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid?
[1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid has a molecular weight of 224.19 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbutoxy)-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 175201868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).