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

C8H12O3 — CID 14590819

IUPAC1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@]1(O)CCC=C[C@H]1O
InChIInChI=1S/C8H12O3/c1-6(9)8(11)5-3-2-4-7(8)10/h2,4,7,10-11H,3,5H2,1H3/t7-,8+/m1/s1
InChIKeyWVMXHQSQCLCXFX-SFYZADRCSA-N
MW156.18 g/mol
LogP0.02
Rot. Bonds1

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

1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone (PubChem CID 14590819) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone
PubChem CID14590819
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone
SMILESCC(=O)[C@@]1(O)CCC=C[C@H]1O
InChIInChI=1S/C8H12O3/c1-6(9)8(11)5-3-2-4-7(8)10/h2,4,7,10-11H,3,5H2,1H3/t7-,8+/m1/s1
InChIKeyWVMXHQSQCLCXFX-SFYZADRCSA-N
XLogP0.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone (CID 14590819) is 1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone is CC(=O)[C@@]1(O)CCC=C[C@H]1O.
What is the InChIKey of 1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone?
The InChIKey is WVMXHQSQCLCXFX-SFYZADRCSA-N. The full InChI is InChI=1S/C8H12O3/c1-6(9)8(11)5-3-2-4-7(8)10/h2,4,7,10-11H,3,5H2,1H3/t7-,8+/m1/s1.
What are the key properties of 1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone?
1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone has a molecular weight of 156.18 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-1,2-dihydroxycyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 14590819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).