2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid

C12H20O3 — CID 68711644

IUPAC2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid
SMILESCCOC1=CCC[C@H](CC)[C@H]1CC(=O)O
InChIInChI=1S/C12H20O3/c1-3-9-6-5-7-11(15-4-2)10(9)8-12(13)14/h7,9-10H,3-6,8H2,1-2H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyMKBMPJGMTNFYLL-VHSXEESVSA-N
MW212.29 g/mol
LogP2.82
Rot. Bonds5

About 2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid

2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid (PubChem CID 68711644) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid
PubChem CID68711644
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid
SMILESCCOC1=CCC[C@H](CC)[C@H]1CC(=O)O
InChIInChI=1S/C12H20O3/c1-3-9-6-5-7-11(15-4-2)10(9)8-12(13)14/h7,9-10H,3-6,8H2,1-2H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyMKBMPJGMTNFYLL-VHSXEESVSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid (CID 68711644) is 2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid is CCOC1=CCC[C@H](CC)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is MKBMPJGMTNFYLL-VHSXEESVSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-9-6-5-7-11(15-4-2)10(9)8-12(13)14/h7,9-10H,3-6,8H2,1-2H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of 2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid?
2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 212.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6S)-2-ethoxy-6-ethylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 68711644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).