3-chloro-2-diethoxyphosphorylbutan-2-ol

C8H18ClO4P — CID 12591813

IUPAC3-chloro-2-diethoxyphosphorylbutan-2-ol
SMILESCCOP(=O)(OCC)C(C)(O)C(C)Cl
InChIInChI=1S/C8H18ClO4P/c1-5-12-14(11,13-6-2)8(4,10)7(3)9/h7,10H,5-6H2,1-4H3
InChIKeyRYZVNQXJUINIRL-UHFFFAOYSA-N
MW244.65 g/mol
LogP2.59
Rot. Bonds6

About 3-chloro-2-diethoxyphosphorylbutan-2-ol

3-chloro-2-diethoxyphosphorylbutan-2-ol (PubChem CID 12591813) has the molecular formula C8H18ClO4P and a molecular weight of 244.65 g/mol. Its IUPAC name is 3-chloro-2-diethoxyphosphorylbutan-2-ol.

Molecular Properties

Compound Name3-chloro-2-diethoxyphosphorylbutan-2-ol
PubChem CID12591813
Molecular FormulaC8H18ClO4P
Molecular Weight244.65 g/mol
Exact Mass244.06
IUPAC Name3-chloro-2-diethoxyphosphorylbutan-2-ol
SMILESCCOP(=O)(OCC)C(C)(O)C(C)Cl
InChIInChI=1S/C8H18ClO4P/c1-5-12-14(11,13-6-2)8(4,10)7(3)9/h7,10H,5-6H2,1-4H3
InChIKeyRYZVNQXJUINIRL-UHFFFAOYSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethoxy(propan-2-yloxy)phosphoryl]propan-2-ol
CID 12012614
2-diethoxyphosphoryl-2-methylpropan-1-amine
CID 58928684
2-diethoxyphosphoryl-4-methylpentan-2-amine
CID 14742051
3-diethoxyphosphoryl-3-methylbutan-2-one
CID 14267358
ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 11209783
2-diethoxyphosphoryl-2-[ethoxy(methyl)phosphoryl]propane
CID 21197647
[2,2-dichloro-1-(1-chloroethoxy)ethenyl] diethyl phosphate
CID 54308055
methyl 3,3-bis(diethoxyphosphoryl)butanoate
CID 10571418
1,1-dichloro-1-diethoxyphosphorylheptan-2-ol
CID 23128735
diethoxyphosphoryl 2,2-dimethylpropanoate
CID 131858368
2-chloro-1,1,1-triethoxypropane
CID 152680412
ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
CID 164685818

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-diethoxyphosphorylbutan-2-ol?
The IUPAC name of 3-chloro-2-diethoxyphosphorylbutan-2-ol (CID 12591813) is 3-chloro-2-diethoxyphosphorylbutan-2-ol.
What is the SMILES notation for 3-chloro-2-diethoxyphosphorylbutan-2-ol?
The canonical SMILES for 3-chloro-2-diethoxyphosphorylbutan-2-ol is CCOP(=O)(OCC)C(C)(O)C(C)Cl.
What is the InChIKey of 3-chloro-2-diethoxyphosphorylbutan-2-ol?
The InChIKey is RYZVNQXJUINIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClO4P/c1-5-12-14(11,13-6-2)8(4,10)7(3)9/h7,10H,5-6H2,1-4H3.
What are the key properties of 3-chloro-2-diethoxyphosphorylbutan-2-ol?
3-chloro-2-diethoxyphosphorylbutan-2-ol has a molecular weight of 244.65 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-diethoxyphosphorylbutan-2-ol is sourced from PubChem (CID 12591813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).