cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid

C9H14O4 — CID 118663309

IUPACcis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid
SMILESCO[C@H]1CC(=O)CC[C@]1(C)C(=O)O
InChIInChI=1S/C9H14O4/c1-9(8(11)12)4-3-6(10)5-7(9)13-2/h7H,3-5H2,1-2H3,(H,11,12)/t7-,9-/m0/s1
InChIKeyCDRXCHYOHYFBDH-CBAPKCEASA-N
MW186.21 g/mol
LogP0.85
Rot. Bonds2

About cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid

cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid (PubChem CID 118663309) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid
PubChem CID118663309
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namecis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid
SMILESCO[C@H]1CC(=O)CC[C@]1(C)C(=O)O
InChIInChI=1S/C9H14O4/c1-9(8(11)12)4-3-6(10)5-7(9)13-2/h7H,3-5H2,1-2H3,(H,11,12)/t7-,9-/m0/s1
InChIKeyCDRXCHYOHYFBDH-CBAPKCEASA-N
XLogP0.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,4R)-4-hydroxy-2-methoxy-1-methylcyclohexane-1-carboxylic acid
CID 118663332
4-hydroxy-8-methoxyspiro[2.5]octan-6-one
CID 90818811
cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
CID 142378260
methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
CID 142657753
2'-bromo-3-methoxyspiro[cyclohexane-4,1'-indene]-1-one
CID 175502076
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 97170784
2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxocyclohexane-1-carboxylic acid
CID 71432923
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
(1R,4aR)-1,4a-dimethyl-7,9-dioxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 102192523
3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one
CID 165496997
3-butan-2-yloxy-4,4-dimethylcyclohexan-1-one
CID 165491247
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid (CID 118663309) is cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid is CO[C@H]1CC(=O)CC[C@]1(C)C(=O)O.
What is the InChIKey of cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is CDRXCHYOHYFBDH-CBAPKCEASA-N. The full InChI is InChI=1S/C9H14O4/c1-9(8(11)12)4-3-6(10)5-7(9)13-2/h7H,3-5H2,1-2H3,(H,11,12)/t7-,9-/m0/s1.
What are the key properties of cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid?
cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 118663309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).