trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid

C11H18O3 — CID 22811216

IUPACtrans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid
SMILESC=C(C)C(O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C11H18O3/c1-7(2)10(12)8-5-3-4-6-9(8)11(13)14/h8-10,12H,1,3-6H2,2H3,(H,13,14)/t8-,9-,10?/m1/s1
InChIKeyWPTPRESBMDGEQD-MGRQHWMJSA-N
MW198.26 g/mol
LogP1.81
Rot. Bonds3

About trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid (PubChem CID 22811216) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid
PubChem CID22811216
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametrans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid
SMILESC=C(C)C(O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C11H18O3/c1-7(2)10(12)8-5-3-4-6-9(8)11(13)14/h8-10,12H,1,3-6H2,2H3,(H,13,14)/t8-,9-,10?/m1/s1
InChIKeyWPTPRESBMDGEQD-MGRQHWMJSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid (CID 22811216) is trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid is C=C(C)C(O)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid?
The InChIKey is WPTPRESBMDGEQD-MGRQHWMJSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)10(12)8-5-3-4-6-9(8)11(13)14/h8-10,12H,1,3-6H2,2H3,(H,13,14)/t8-,9-,10?/m1/s1.
What are the key properties of trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(1-hydroxy-2-methylprop-2-enyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22811216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).