(3-butoxy-3-oxopropyl)phosphonic acid

C7H15O5P — CID 87359491

IUPAC(3-butoxy-3-oxopropyl)phosphonic acid
SMILESCCCCOC(=O)CCP(=O)(O)O
InChIInChI=1S/C7H15O5P/c1-2-3-5-12-7(8)4-6-13(9,10)11/h2-6H2,1H3,(H2,9,10,11)
InChIKeyIUJTZWXWINBPPA-UHFFFAOYSA-N
MW210.17 g/mol
LogP0.90
Rot. Bonds6

About (3-butoxy-3-oxopropyl)phosphonic acid

(3-butoxy-3-oxopropyl)phosphonic acid (PubChem CID 87359491) has the molecular formula C7H15O5P and a molecular weight of 210.17 g/mol. Its IUPAC name is (3-butoxy-3-oxopropyl)phosphonic acid.

Molecular Properties

Compound Name(3-butoxy-3-oxopropyl)phosphonic acid
PubChem CID87359491
Molecular FormulaC7H15O5P
Molecular Weight210.17 g/mol
Exact Mass210.07
IUPAC Name(3-butoxy-3-oxopropyl)phosphonic acid
SMILESCCCCOC(=O)CCP(=O)(O)O
InChIInChI=1S/C7H15O5P/c1-2-3-5-12-7(8)4-6-13(9,10)11/h2-6H2,1H3,(H2,9,10,11)
InChIKeyIUJTZWXWINBPPA-UHFFFAOYSA-N
XLogP0.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(3-oxo-3-propoxypropyl)phosphonic acid
CID 87358986
butyl 3-[butoxy(methoxy)phosphoryl]propanoate
CID 175431818
dibutyl heptadecanedioate
CID 87117348
[7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid
CID 89367393
butyl 6-(methylamino)hexanoate
CID 14437323
butyl dodecanoate;stannane
CID 173127459
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
butyl 4-diethoxyphosphorylbutanoate
CID 90341403

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-3-oxopropyl)phosphonic acid?
The IUPAC name of (3-butoxy-3-oxopropyl)phosphonic acid (CID 87359491) is (3-butoxy-3-oxopropyl)phosphonic acid.
What is the SMILES notation for (3-butoxy-3-oxopropyl)phosphonic acid?
The canonical SMILES for (3-butoxy-3-oxopropyl)phosphonic acid is CCCCOC(=O)CCP(=O)(O)O.
What is the InChIKey of (3-butoxy-3-oxopropyl)phosphonic acid?
The InChIKey is IUJTZWXWINBPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O5P/c1-2-3-5-12-7(8)4-6-13(9,10)11/h2-6H2,1H3,(H2,9,10,11).
What are the key properties of (3-butoxy-3-oxopropyl)phosphonic acid?
(3-butoxy-3-oxopropyl)phosphonic acid has a molecular weight of 210.17 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-3-oxopropyl)phosphonic acid is sourced from PubChem (CID 87359491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).