trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid

C11H18O3 — CID 155007700

IUPACtrans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid
SMILESCC1CC1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H18O3/c1-7-5-10(7)14-9-4-2-3-8(6-9)11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/t7?,8-,9-,10?/m0/s1
InChIKeyOTMQRJAAJZUZDX-ZNHWEVIXSA-N
MW198.26 g/mol
LogP2.05
Rot. Bonds3

About trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid

trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid (PubChem CID 155007700) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid
PubChem CID155007700
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametrans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid
SMILESCC1CC1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H18O3/c1-7-5-10(7)14-9-4-2-3-8(6-9)11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/t7?,8-,9-,10?/m0/s1
InChIKeyOTMQRJAAJZUZDX-ZNHWEVIXSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene
CID 70371264
cyclobutanecarboxylic acid;hydrofluoride
CID 161438543
trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid
CID 131191694
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005
(3S)-3-(methylcarbamoyl)cyclohexane-1-carboxylic acid
CID 54034306
(1R)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 59877468
[tert-butyl(methyl)amino]-[[(1S,3R)-3-carboxycyclohexyl]oxyamino]-oxoazanium
CID 89426223
methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
CID 165044435
cyclopentanecarboxylic acid
CID 18840

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid (CID 155007700) is trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid is CC1CC1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid?
The InChIKey is OTMQRJAAJZUZDX-ZNHWEVIXSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-5-10(7)14-9-4-2-3-8(6-9)11(12)13/h7-10H,2-6H2,1H3,(H,12,13)/t7?,8-,9-,10?/m0/s1.
What are the key properties of trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2-methylcyclopropyl)oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 155007700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).