(1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid

C10H16O3 — CID 130777487

IUPAC(1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid
SMILESCC[C@H]1C(=O)CC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C10H16O3/c1-3-7-6(2)8(10(12)13)4-5-9(7)11/h6-8H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8+/m0/s1
InChIKeyDQRYHACIWBOXLC-XLPZGREQSA-N
MW184.23 g/mol
LogP1.71
Rot. Bonds2

About (1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid

(1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid (PubChem CID 130777487) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid
PubChem CID130777487
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid
SMILESCC[C@H]1C(=O)CC[C@@H](C(=O)O)[C@H]1C
InChIInChI=1S/C10H16O3/c1-3-7-6(2)8(10(12)13)4-5-9(7)11/h6-8H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8+/m0/s1
InChIKeyDQRYHACIWBOXLC-XLPZGREQSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one
CID 91694790
3-oxo-2-propan-2-ylcyclopentane-1-carboxylic acid
CID 83816190
(3S,4S)-4-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 131851987
(2S,3S)-1-ethyl-6-oxo-2-(trifluoromethyl)piperidine-3-carboxylic acid
CID 96592386
cis-methyl (1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 175518754
3-oxo-2-pentylcyclopentane-1-carboxylate
CID 21443730
2-[(1S)-2-[(E)-hex-3-enyl]-3-oxocyclopentyl]acetic acid
CID 149288803
2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458
2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 25245751
(1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid
CID 76961804
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
CID 175288857
5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid
CID 24973011

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid (CID 130777487) is (1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid is CC[C@H]1C(=O)CC[C@@H](C(=O)O)[C@H]1C.
What is the InChIKey of (1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is DQRYHACIWBOXLC-XLPZGREQSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-7-6(2)8(10(12)13)4-5-9(7)11/h6-8H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8+/m0/s1.
What are the key properties of (1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid?
(1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 184.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 130777487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).