(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid

C10H21O5P — CID 87359088

IUPAC(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
SMILESCCCCOC(=O)C(C)(C)CCP(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-4-5-7-15-9(11)10(2,3)6-8-16(12,13)14/h4-8H2,1-3H3,(H2,12,13,14)
InChIKeyAZKOKTUYFBATPW-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.92
Rot. Bonds7

About (4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid

(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid (PubChem CID 87359088) has the molecular formula C10H21O5P and a molecular weight of 252.25 g/mol. Its IUPAC name is (4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid.

Molecular Properties

Compound Name(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
PubChem CID87359088
Molecular FormulaC10H21O5P
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Name(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
SMILESCCCCOC(=O)C(C)(C)CCP(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-4-5-7-15-9(11)10(2,3)6-8-16(12,13)14/h4-8H2,1-3H3,(H2,12,13,14)
InChIKeyAZKOKTUYFBATPW-UHFFFAOYSA-N
XLogP1.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.92
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

(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
heptyl 2,2-dimethylpentanoate
CID 138486216
3-aminopropyl 2,2-dimethylhexanoate
CID 130456484
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
2-hydroxyethyl 2,2-dimethylhexanoate
CID 59773865
(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
propyl 2,2-dimethylhexadecanoate
CID 57107993
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
pentyl 2,2-dimethylbutanoate
CID 59940538
tridecyl 2,2-dimethylbutanoate
CID 59651442
11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid
CID 59562089

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid?
The IUPAC name of (4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid (CID 87359088) is (4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid.
What is the SMILES notation for (4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid?
The canonical SMILES for (4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid is CCCCOC(=O)C(C)(C)CCP(=O)(O)O.
What is the InChIKey of (4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid?
The InChIKey is AZKOKTUYFBATPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5P/c1-4-5-7-15-9(11)10(2,3)6-8-16(12,13)14/h4-8H2,1-3H3,(H2,12,13,14).
What are the key properties of (4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid?
(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid has a molecular weight of 252.25 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid is sourced from PubChem (CID 87359088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).