(4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one

C9H16IO4P — CID 135056396

IUPAC(4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one
SMILESC=C(I)[C@H](C)CC(=O)CP(=O)(OC)OC
InChIInChI=1S/C9H16IO4P/c1-7(8(2)10)5-9(11)6-15(12,13-3)14-4/h7H,2,5-6H2,1,3-4H3/t7-/m1/s1
InChIKeyKAISIHKJZILQAI-SSDOTTSWSA-N
MW346.10 g/mol
LogP3.02
Rot. Bonds7

About (4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one

(4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one (PubChem CID 135056396) has the molecular formula C9H16IO4P and a molecular weight of 346.10 g/mol. Its IUPAC name is (4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one.

Molecular Properties

Compound Name(4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one
PubChem CID135056396
Molecular FormulaC9H16IO4P
Molecular Weight346.10 g/mol
Exact Mass345.98
IUPAC Name(4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one
SMILESC=C(I)[C@H](C)CC(=O)CP(=O)(OC)OC
InChIInChI=1S/C9H16IO4P/c1-7(8(2)10)5-9(11)6-15(12,13-3)14-4/h7H,2,5-6H2,1,3-4H3/t7-/m1/s1
InChIKeyKAISIHKJZILQAI-SSDOTTSWSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.10
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dimethoxyphosphoryl-4,8-dimethylnonan-2-one
CID 22151517
(4S)-1-dimethoxyphosphoryl-4-methyl-7-trimethylsilylhept-6-yn-2-one
CID 23636318
1-dimethoxyphosphoryl-6-methylheptan-2-one
CID 15223968
3-dimethoxyphosphoryl-2-methylpropanoic acid
CID 88734508
1-dimethoxyphosphoryl-4-(1-methylindol-3-yl)pentan-2-one
CID 102085710
1-dimethoxyphosphoryloct-7-en-2-one
CID 15283785
1-dimethoxyphosphorylpentadecan-2-one
CID 11013076
1-dimethoxyphosphorylhex-5-yn-2-one
CID 126455142
1-dimethylphosphoryl-4-methylpentan-2-one
CID 20584312
CID 22280345
CID 22280345
(3S)-1-dimethoxyphosphoryl-3-methylhept-5-yn-2-one;(3S)-1-dimethoxyphosphoryl-3-methyloct-5-yn-2-one
CID 158187579
1-dimethoxyphosphoryl-6-methylhept-5-en-2-one
CID 13267135

Frequently Asked Questions

What is the IUPAC name of (4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one?
The IUPAC name of (4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one (CID 135056396) is (4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one.
What is the SMILES notation for (4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one?
The canonical SMILES for (4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one is C=C(I)[C@H](C)CC(=O)CP(=O)(OC)OC.
What is the InChIKey of (4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one?
The InChIKey is KAISIHKJZILQAI-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16IO4P/c1-7(8(2)10)5-9(11)6-15(12,13-3)14-4/h7H,2,5-6H2,1,3-4H3/t7-/m1/s1.
What are the key properties of (4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one?
(4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one has a molecular weight of 346.10 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-dimethoxyphosphoryl-5-iodo-4-methylhex-5-en-2-one is sourced from PubChem (CID 135056396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).