[(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate

C10H20BrO5P — CID 88782067

IUPAC[(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate
SMILESCCCC[C@H](C)C(=O)C(Br)OP(=O)(OC)OC
InChIInChI=1S/C10H20BrO5P/c1-5-6-7-8(2)9(12)10(11)16-17(13,14-3)15-4/h8,10H,5-7H2,1-4H3/t8-,10?/m0/s1
InChIKeyALSGJYMWZCWUPP-PEHGTWAWSA-N
MW331.14 g/mol
LogP3.52
Rot. Bonds9

About [(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate

[(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate (PubChem CID 88782067) has the molecular formula C10H20BrO5P and a molecular weight of 331.14 g/mol. Its IUPAC name is [(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate.

Molecular Properties

Compound Name[(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate
PubChem CID88782067
Molecular FormulaC10H20BrO5P
Molecular Weight331.14 g/mol
Exact Mass330.02
IUPAC Name[(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate
SMILESCCCC[C@H](C)C(=O)C(Br)OP(=O)(OC)OC
InChIInChI=1S/C10H20BrO5P/c1-5-6-7-8(2)9(12)10(11)16-17(13,14-3)15-4/h8,10H,5-7H2,1-4H3/t8-,10?/m0/s1
InChIKeyALSGJYMWZCWUPP-PEHGTWAWSA-N
XLogP3.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one
CID 57256968
1-bromo-1-dimethoxyphosphorylhexan-2-ol
CID 22399764
ethyl 2-methylhexanoate
CID 12714009
2-[(2-methoxy-2-oxoethyl)amino]hexanoic acid
CID 103231211
2,4-dimethyldecan-3-one
CID 79298815
2-(methoxyamino)hexanoic acid
CID 103254320
2-methylhexanamide
CID 2828737
(2R)-2-methylhexanoate
CID 6999857
(3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one
CID 167137353
propyl 2-methylhexanoate
CID 15464658
2-[methoxy(methyl)phosphoryl]hexane
CID 87946542
methyl 2-amino-3-methylheptanoate;hydrochloride
CID 175195300

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate?
The IUPAC name of [(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate (CID 88782067) is [(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate.
What is the SMILES notation for [(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate?
The canonical SMILES for [(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate is CCCC[C@H](C)C(=O)C(Br)OP(=O)(OC)OC.
What is the InChIKey of [(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate?
The InChIKey is ALSGJYMWZCWUPP-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H20BrO5P/c1-5-6-7-8(2)9(12)10(11)16-17(13,14-3)15-4/h8,10H,5-7H2,1-4H3/t8-,10?/m0/s1.
What are the key properties of [(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate?
[(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate has a molecular weight of 331.14 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate is sourced from PubChem (CID 88782067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).