1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone

C12H20O2 — CID 102411826

IUPAC1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone
SMILESC=CCC[C@]1(C(C)=O)CCCC[C@H]1O
InChIInChI=1S/C12H20O2/c1-3-4-8-12(10(2)13)9-6-5-7-11(12)14/h3,11,14H,1,4-9H2,2H3/t11-,12-/m1/s1
InChIKeyACPRINRCVUJSNX-VXGBXAGGSA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds4

About 1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone

1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone (PubChem CID 102411826) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone
PubChem CID102411826
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone
SMILESC=CCC[C@]1(C(C)=O)CCCC[C@H]1O
InChIInChI=1S/C12H20O2/c1-3-4-8-12(10(2)13)9-6-5-7-11(12)14/h3,11,14H,1,4-9H2,2H3/t11-,12-/m1/s1
InChIKeyACPRINRCVUJSNX-VXGBXAGGSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
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,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone?
The IUPAC name of 1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone (CID 102411826) is 1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone is C=CCC[C@]1(C(C)=O)CCCC[C@H]1O.
What is the InChIKey of 1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone?
The InChIKey is ACPRINRCVUJSNX-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-4-8-12(10(2)13)9-6-5-7-11(12)14/h3,11,14H,1,4-9H2,2H3/t11-,12-/m1/s1.
What are the key properties of 1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone?
1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone has a molecular weight of 196.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-1-but-3-enyl-2-hydroxycyclohexyl]ethanone is sourced from PubChem (CID 102411826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).