(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one

C10H18ClO5P — CID 23421864

IUPAC(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one
SMILESC=C[C@H](O)CC(=O)C(Cl)P(=O)(OCC)OCC
InChIInChI=1S/C10H18ClO5P/c1-4-8(12)7-9(13)10(11)17(14,15-5-2)16-6-3/h4,8,10,12H,1,5-7H2,2-3H3/t8-,10?/m0/s1
InChIKeyQEPQTTOEFHMQNG-PEHGTWAWSA-N
MW284.68 g/mol
LogP2.32
Rot. Bonds9

About (4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one

(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one (PubChem CID 23421864) has the molecular formula C10H18ClO5P and a molecular weight of 284.68 g/mol. Its IUPAC name is (4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one.

Molecular Properties

Compound Name(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one
PubChem CID23421864
Molecular FormulaC10H18ClO5P
Molecular Weight284.68 g/mol
Exact Mass284.06
IUPAC Name(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one
SMILESC=C[C@H](O)CC(=O)C(Cl)P(=O)(OCC)OCC
InChIInChI=1S/C10H18ClO5P/c1-4-8(12)7-9(13)10(11)17(14,15-5-2)16-6-3/h4,8,10,12H,1,5-7H2,2-3H3/t8-,10?/m0/s1
InChIKeyQEPQTTOEFHMQNG-PEHGTWAWSA-N
XLogP2.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate
CID 23421865
1-chloro-1-diethoxyphosphorylbutan-2-one
CID 13428109
3-diethoxyphosphorylbut-1-ene
CID 13357671
1-[ethoxy(methoxy)phosphoryl]prop-2-en-1-ol
CID 71365075
4-diethoxyphosphorylhex-5-en-3-ol
CID 11031859
[(1S)-4-chloro-4-diethoxyphosphoryl-1-(furan-2-yl)-3-oxobutyl] butanoate
CID 23421874
ethoxy(1-hydroxyprop-2-enyl)phosphinic acid
CID 175532614
3-diethoxyphosphoryl-4-oxobutanoic acid
CID 175777470
(5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one
CID 59787433
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
(3R)-3-hydroxy-N-methoxy-N-methylpent-4-enamide
CID 25259472
(4E,7S)-2-diethoxyphosphoryl-7-hydroxy-6,6-dimethylnona-4,8-dien-3-one
CID 71601287

Frequently Asked Questions

What is the IUPAC name of (4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one?
The IUPAC name of (4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one (CID 23421864) is (4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one.
What is the SMILES notation for (4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one?
The canonical SMILES for (4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one is C=C[C@H](O)CC(=O)C(Cl)P(=O)(OCC)OCC.
What is the InChIKey of (4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one?
The InChIKey is QEPQTTOEFHMQNG-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H18ClO5P/c1-4-8(12)7-9(13)10(11)17(14,15-5-2)16-6-3/h4,8,10,12H,1,5-7H2,2-3H3/t8-,10?/m0/s1.
What are the key properties of (4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one?
(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one has a molecular weight of 284.68 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one is sourced from PubChem (CID 23421864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).