1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone

C9H14O2 — CID 134980302

IUPAC1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone
SMILESCO[C@H]1C=CCC[C@H]1C(C)=O
InChIInChI=1S/C9H14O2/c1-7(10)8-5-3-4-6-9(8)11-2/h4,6,8-9H,3,5H2,1-2H3/t8-,9-/m0/s1
InChIKeyGIHBJJUPWNCWOY-IUCAKERBSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

About 1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone

1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone (PubChem CID 134980302) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone
PubChem CID134980302
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone
SMILESCO[C@H]1C=CCC[C@H]1C(C)=O
InChIInChI=1S/C9H14O2/c1-7(10)8-5-3-4-6-9(8)11-2/h4,6,8-9H,3,5H2,1-2H3/t8-,9-/m0/s1
InChIKeyGIHBJJUPWNCWOY-IUCAKERBSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
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 1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone (CID 134980302) is 1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone is CO[C@H]1C=CCC[C@H]1C(C)=O.
What is the InChIKey of 1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone?
The InChIKey is GIHBJJUPWNCWOY-IUCAKERBSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(10)8-5-3-4-6-9(8)11-2/h4,6,8-9H,3,5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone?
1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone has a molecular weight of 154.21 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-methoxycyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 134980302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).