trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid

C8H12O4 — CID 10773514

IUPACtrans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid
SMILESCO[C@@H]1C(=O)CCC[C@@H]1C(=O)O
InChIInChI=1S/C8H12O4/c1-12-7-5(8(10)11)3-2-4-6(7)9/h5,7H,2-4H2,1H3,(H,10,11)/t5-,7-/m0/s1
InChIKeyXPUIPTIBRAPOLE-FSPLSTOPSA-N
MW172.18 g/mol
LogP0.46
Rot. Bonds2

About trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid

trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid (PubChem CID 10773514) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid
PubChem CID10773514
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nametrans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid
SMILESCO[C@@H]1C(=O)CCC[C@@H]1C(=O)O
InChIInChI=1S/C8H12O4/c1-12-7-5(8(10)11)3-2-4-6(7)9/h5,7H,2-4H2,1H3,(H,10,11)/t5-,7-/m0/s1
InChIKeyXPUIPTIBRAPOLE-FSPLSTOPSA-N
XLogP0.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 22298152
(2S)-2-methoxycyclohex-3-ene-1,3-dicarboxylic acid
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trans-(2S,3S)-3-(2,2-dimethylpropanoyl)-2-methylcyclohexan-1-one
CID 71383809
methyl (2S)-2-methyl-5-oxocyclooctane-1-carboxylate
CID 101379896
N-(2,3-dimethoxy-4-oxocyclohexyl)acetamide
CID 538350
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
2-methoxycyclobutane-1-carboxylic acid
CID 130021042
8-acetyl-1-methyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 4193505
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
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CID 89206969

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid (CID 10773514) is trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid is CO[C@@H]1C(=O)CCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid?
The InChIKey is XPUIPTIBRAPOLE-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H12O4/c1-12-7-5(8(10)11)3-2-4-6(7)9/h5,7H,2-4H2,1H3,(H,10,11)/t5-,7-/m0/s1.
What are the key properties of trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methoxy-3-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 10773514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).