trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid

C11H20O4 — CID 134872457

IUPACtrans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
SMILESCOC1(C)C[C@H](C[C@H](C)O)[C@H](C(=O)O)C1
InChIInChI=1S/C11H20O4/c1-7(12)4-8-5-11(2,15-3)6-9(8)10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)/t7-,8-,9+,11?/m0/s1
InChIKeyMJXZIYNKKXZNPH-CAWYRIKXSA-N
MW216.28 g/mol
LogP1.27
Rot. Bonds4

About trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid

trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid (PubChem CID 134872457) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
PubChem CID134872457
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nametrans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid
SMILESCOC1(C)C[C@H](C[C@H](C)O)[C@H](C(=O)O)C1
InChIInChI=1S/C11H20O4/c1-7(12)4-8-5-11(2,15-3)6-9(8)10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)/t7-,8-,9+,11?/m0/s1
InChIKeyMJXZIYNKKXZNPH-CAWYRIKXSA-N
XLogP1.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid (CID 134872457) is trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid is COC1(C)C[C@H](C[C@H](C)O)[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is MJXZIYNKKXZNPH-CAWYRIKXSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(12)4-8-5-11(2,15-3)6-9(8)10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)/t7-,8-,9+,11?/m0/s1.
What are the key properties of trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid?
trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[(2S)-2-hydroxypropyl]-4-methoxy-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 134872457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).