methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate

C9H15ClO4 — CID 11390446

IUPACmethyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate
SMILESCOC(=O)CC(=O)[C@@H](C)[C@@H](CCl)OC
InChIInChI=1S/C9H15ClO4/c1-6(8(5-10)13-2)7(11)4-9(12)14-3/h6,8H,4-5H2,1-3H3/t6-,8-/m1/s1
InChIKeyNNJJTWFFFKVRPN-HTRCEHHLSA-N
MW222.67 g/mol
LogP1.01
Rot. Bonds6

About methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate

methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate (PubChem CID 11390446) has the molecular formula C9H15ClO4 and a molecular weight of 222.67 g/mol. Its IUPAC name is methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate.

Molecular Properties

Compound Namemethyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate
PubChem CID11390446
Molecular FormulaC9H15ClO4
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Namemethyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate
SMILESCOC(=O)CC(=O)[C@@H](C)[C@@H](CCl)OC
InChIInChI=1S/C9H15ClO4/c1-6(8(5-10)13-2)7(11)4-9(12)14-3/h6,8H,4-5H2,1-3H3/t6-,8-/m1/s1
InChIKeyNNJJTWFFFKVRPN-HTRCEHHLSA-N
XLogP1.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-methylpropane;dimethyl propanedioate
CID 174722202
dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
1-chloro-2-methoxy-3-methylbutane
CID 55301304
methyl 4,4-difluoro-3-oxobutanoate
CID 13179258
ethyl (4S)-4-[(1S)-2-chloro-1-methoxyethyl]-3-oxotetradecanoate
CID 11152692
dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate
CID 90134052
methyl 4-chloro-3-oxoheptanoate
CID 139840049
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
CID 87726616
CID 87726616
methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate
CID 58957795
2,6-dimethylheptane-3,5-dione;methyl 3-oxobutanoate
CID 174845734

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate?
The IUPAC name of methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate (CID 11390446) is methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate.
What is the SMILES notation for methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate?
The canonical SMILES for methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate is COC(=O)CC(=O)[C@@H](C)[C@@H](CCl)OC.
What is the InChIKey of methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate?
The InChIKey is NNJJTWFFFKVRPN-HTRCEHHLSA-N. The full InChI is InChI=1S/C9H15ClO4/c1-6(8(5-10)13-2)7(11)4-9(12)14-3/h6,8H,4-5H2,1-3H3/t6-,8-/m1/s1.
What are the key properties of methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate?
methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate has a molecular weight of 222.67 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate is sourced from PubChem (CID 11390446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).