(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid

C9H15ClO4 — CID 58434631

IUPAC(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid
SMILESCCOC(=O)CCC[C@@](C)(Cl)C(=O)O
InChIInChI=1S/C9H15ClO4/c1-3-14-7(11)5-4-6-9(2,10)8(12)13/h3-6H2,1-2H3,(H,12,13)/t9-/m1/s1
InChIKeyJKNFEAKVZZLRMB-SECBINFHSA-N
MW222.67 g/mol
LogP1.80
Rot. Bonds6

About (2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid

(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid (PubChem CID 58434631) has the molecular formula C9H15ClO4 and a molecular weight of 222.67 g/mol. Its IUPAC name is (2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid
PubChem CID58434631
Molecular FormulaC9H15ClO4
Molecular Weight222.67 g/mol
Exact Mass222.07
IUPAC Name(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid
SMILESCCOC(=O)CCC[C@@](C)(Cl)C(=O)O
InChIInChI=1S/C9H15ClO4/c1-3-14-7(11)5-4-6-9(2,10)8(12)13/h3-6H2,1-2H3,(H,12,13)/t9-/m1/s1
InChIKeyJKNFEAKVZZLRMB-SECBINFHSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8,8,8-trichlorooctanoate
CID 141267999
ethyl 5-methyl-5-propyloctanoate
CID 134441351
diethyl hexanedioate
CID 160747628
ethyl 5-methyl-5-nitrosohexanoate
CID 155052190
ethyl 5,5-dimethyl-6-oxooctanoate
CID 101191402
2-chloro-2-methylheptanoic acid
CID 154037694
ethyl 5,5,5-triethoxypentanoate
CID 14860744
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
diethyl icosanedioate
CID 5058538
diethyl 4,4-dimethylnonanedioate
CID 71397840
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
ethyl 6,6-dimethyl-5-oxoheptanoate
CID 22973198

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid?
The IUPAC name of (2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid (CID 58434631) is (2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid.
What is the SMILES notation for (2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid?
The canonical SMILES for (2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid is CCOC(=O)CCC[C@@](C)(Cl)C(=O)O.
What is the InChIKey of (2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid?
The InChIKey is JKNFEAKVZZLRMB-SECBINFHSA-N. The full InChI is InChI=1S/C9H15ClO4/c1-3-14-7(11)5-4-6-9(2,10)8(12)13/h3-6H2,1-2H3,(H,12,13)/t9-/m1/s1.
What are the key properties of (2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid?
(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid has a molecular weight of 222.67 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid is sourced from PubChem (CID 58434631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).