1,1-dimethoxybutylphosphonous acid

C6H15O4P — CID 19379620

IUPAC1,1-dimethoxybutylphosphonous acid
SMILESCCCC(OC)(OC)P(O)O
InChIInChI=1S/C6H15O4P/c1-4-5-6(9-2,10-3)11(7)8/h7-8H,4-5H2,1-3H3
InChIKeyZVSSIRLXSXISGL-UHFFFAOYSA-N
MW182.16 g/mol
LogP1.03
Rot. Bonds5

About 1,1-dimethoxybutylphosphonous acid

1,1-dimethoxybutylphosphonous acid (PubChem CID 19379620) has the molecular formula C6H15O4P and a molecular weight of 182.16 g/mol. Its IUPAC name is 1,1-dimethoxybutylphosphonous acid.

Molecular Properties

Compound Name1,1-dimethoxybutylphosphonous acid
PubChem CID19379620
Molecular FormulaC6H15O4P
Molecular Weight182.16 g/mol
Exact Mass182.07
IUPAC Name1,1-dimethoxybutylphosphonous acid
SMILESCCCC(OC)(OC)P(O)O
InChIInChI=1S/C6H15O4P/c1-4-5-6(9-2,10-3)11(7)8/h7-8H,4-5H2,1-3H3
InChIKeyZVSSIRLXSXISGL-UHFFFAOYSA-N
XLogP1.03
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethoxybutyl(dimethoxy)phosphane
CID 57154282
CID 173037617
CID 173037617
CID 23287435
CID 23287435
3-methoxy-3-methylhexan-2-one
CID 83225432
4-methoxy-4-(methoxymethyl)heptane
CID 174395749
5,5-dimethoxyoctan-4-one
CID 15697897
acetic acid;2-methoxypentan-2-ol
CID 130404021
butane;hydroperoxymethane
CID 142008875
hexane;2-methoxy-2-methylpropane;propan-2-one
CID 88654255
6-pentyldodecan-6-ylphosphonous acid
CID 139309653
2,2-dimethoxypentyl carbamate
CID 174780889
3-methoxy-3-propyloctan-1-ol
CID 142753036

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxybutylphosphonous acid?
The IUPAC name of 1,1-dimethoxybutylphosphonous acid (CID 19379620) is 1,1-dimethoxybutylphosphonous acid.
What is the SMILES notation for 1,1-dimethoxybutylphosphonous acid?
The canonical SMILES for 1,1-dimethoxybutylphosphonous acid is CCCC(OC)(OC)P(O)O.
What is the InChIKey of 1,1-dimethoxybutylphosphonous acid?
The InChIKey is ZVSSIRLXSXISGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O4P/c1-4-5-6(9-2,10-3)11(7)8/h7-8H,4-5H2,1-3H3.
What are the key properties of 1,1-dimethoxybutylphosphonous acid?
1,1-dimethoxybutylphosphonous acid has a molecular weight of 182.16 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxybutylphosphonous acid is sourced from PubChem (CID 19379620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).