(3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one

C10H20BrO4P — CID 57256968

IUPAC(3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one
SMILESCCCC[C@H](C)C(=O)C(Br)P(=O)(OC)OC
InChIInChI=1S/C10H20BrO4P/c1-5-6-7-8(2)9(12)10(11)16(13,14-3)15-4/h8,10H,5-7H2,1-4H3/t8-,10?/m0/s1
InChIKeyYBHGJPSTDQXHPI-PEHGTWAWSA-N
MW315.14 g/mol
LogP3.59
Rot. Bonds8

About (3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one

(3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one (PubChem CID 57256968) has the molecular formula C10H20BrO4P and a molecular weight of 315.14 g/mol. Its IUPAC name is (3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one.

Molecular Properties

Compound Name(3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one
PubChem CID57256968
Molecular FormulaC10H20BrO4P
Molecular Weight315.14 g/mol
Exact Mass314.03
IUPAC Name(3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one
SMILESCCCC[C@H](C)C(=O)C(Br)P(=O)(OC)OC
InChIInChI=1S/C10H20BrO4P/c1-5-6-7-8(2)9(12)10(11)16(13,14-3)15-4/h8,10H,5-7H2,1-4H3/t8-,10?/m0/s1
InChIKeyYBHGJPSTDQXHPI-PEHGTWAWSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 53.59
H-Bond Donors ≤ 50
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

[(3S)-1-bromo-3-methyl-2-oxoheptyl] dimethyl phosphate
CID 88782067
1-bromo-1-dimethoxyphosphorylhexan-2-ol
CID 22399764
1-bromo-1-dimethoxyphosphorylhexan-2-one
CID 22399760
1-bromo-1-dimethoxyphosphoryloctan-2-one
CID 54443054
2-dimethoxyphosphorylheptan-3-one
CID 57262784
ethyl 2-methylhexanoate
CID 12714009
4-amino-3-dimethoxyphosphoryloctan-2-one
CID 176899364
2,4-dimethyldecan-3-one
CID 79298815
2-methylhexanamide
CID 2828737
(2R)-2-methylhexanoate
CID 6999857
methyl (2R)-2-dimethoxyphosphoryldodecanoate
CID 98566008
(3S)-2-hydroxy-2,5-dimethyl-3-(methylamino)nonan-4-one
CID 167137353

Frequently Asked Questions

What is the IUPAC name of (3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one?
The IUPAC name of (3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one (CID 57256968) is (3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one.
What is the SMILES notation for (3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one?
The canonical SMILES for (3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one is CCCC[C@H](C)C(=O)C(Br)P(=O)(OC)OC.
What is the InChIKey of (3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one?
The InChIKey is YBHGJPSTDQXHPI-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H20BrO4P/c1-5-6-7-8(2)9(12)10(11)16(13,14-3)15-4/h8,10H,5-7H2,1-4H3/t8-,10?/m0/s1.
What are the key properties of (3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one?
(3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one has a molecular weight of 315.14 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-bromo-1-dimethoxyphosphoryl-3-methylheptan-2-one is sourced from PubChem (CID 57256968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).