trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid

C9H16O3 — CID 155226353

IUPACtrans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCC[C@@H](O)C1
InChIInChI=1S/C9H16O3/c1-2-9(8(11)12)5-3-4-7(10)6-9/h7,10H,2-6H2,1H3,(H,11,12)/t7-,9+/m1/s1
InChIKeyQLINDVKHTKARTH-APPZFPTMSA-N
MW172.22 g/mol
LogP1.40
Rot. Bonds2

About trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid

trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid (PubChem CID 155226353) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid
PubChem CID155226353
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nametrans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCC[C@@H](O)C1
InChIInChI=1S/C9H16O3/c1-2-9(8(11)12)5-3-4-7(10)6-9/h7,10H,2-6H2,1H3,(H,11,12)/t7-,9+/m1/s1
InChIKeyQLINDVKHTKARTH-APPZFPTMSA-N
XLogP1.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-hydroxycyclohexane-1-carboxylic acid
CID 172797818
cis-(1R,3R)-1-ethyl-3-hydroxycyclopentane-1-carboxylic acid
CID 99996887
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
trans-methyl (1S,3R)-1-ethyl-3-hydroxycyclopentane-1-carboxylate
CID 99996868
3-tert-butyl-3-ethylcyclohexan-1-ol
CID 89045709
(1-ethylcyclopentyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224848
1-cyclopentyl-4-ethylpiperidine-4-carboxylic acid
CID 63126612
2-propylcyclopentane-1,1-dicarboxylic acid
CID 14381279
1-(1-cyclopropylpropyl)-3-ethylpiperidine-3-carboxylic acid
CID 65068968
(1R,3R,4R)-1-ethyl-3-hydroxy-4-[(2R)-oxan-2-yl]oxycyclohexane-1-carboxylic acid
CID 141140423
2,5-dihydroxycyclohexane-1,1-dicarboxylic acid
CID 150758409
2-(1-ethylcyclopentyl)-2-oxoacetic acid
CID 66611187

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid (CID 155226353) is trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid is CC[C@]1(C(=O)O)CCC[C@@H](O)C1.
What is the InChIKey of trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is QLINDVKHTKARTH-APPZFPTMSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-9(8(11)12)5-3-4-7(10)6-9/h7,10H,2-6H2,1H3,(H,11,12)/t7-,9+/m1/s1.
What are the key properties of trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid?
trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 172.22 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 155226353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).