1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone

C10H16O2 — CID 58215499

IUPAC1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone
SMILESC=C1CC[C@@](O)(C(C)=O)C[C@H]1C
InChIInChI=1S/C10H16O2/c1-7-4-5-10(12,9(3)11)6-8(7)2/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1
InChIKeyVRJUOMLDCKQFLU-SCZZXKLOSA-N
MW168.24 g/mol
LogP1.68
Rot. Bonds1

About 1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone

1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone (PubChem CID 58215499) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone
PubChem CID58215499
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone
SMILESC=C1CC[C@@](O)(C(C)=O)C[C@H]1C
InChIInChI=1S/C10H16O2/c1-7-4-5-10(12,9(3)11)6-8(7)2/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1
InChIKeyVRJUOMLDCKQFLU-SCZZXKLOSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.68
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-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone?
The IUPAC name of 1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone (CID 58215499) is 1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone is C=C1CC[C@@](O)(C(C)=O)C[C@H]1C.
What is the InChIKey of 1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone?
The InChIKey is VRJUOMLDCKQFLU-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-5-10(12,9(3)11)6-8(7)2/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1.
What are the key properties of 1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone?
1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone has a molecular weight of 168.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-1-hydroxy-3-methyl-4-methylidenecyclohexyl]ethanone is sourced from PubChem (CID 58215499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).