1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one

C15H26O — CID 10421116

IUPAC1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one
SMILESC=C1[C@H](C)CCC[C@]1(C)CCC(=O)C(C)C
InChIInChI=1S/C15H26O/c1-11(2)14(16)8-10-15(5)9-6-7-12(3)13(15)4/h11-12H,4,6-10H2,1-3,5H3/t12-,15-/m1/s1
InChIKeyYXODHUFGDCZHSC-IUODEOHRSA-N
MW222.37 g/mol
LogP4.37
Rot. Bonds4

About 1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one

1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one (PubChem CID 10421116) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one
PubChem CID10421116
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one
SMILESC=C1[C@H](C)CCC[C@]1(C)CCC(=O)C(C)C
InChIInChI=1S/C15H26O/c1-11(2)14(16)8-10-15(5)9-6-7-12(3)13(15)4/h11-12H,4,6-10H2,1-3,5H3/t12-,15-/m1/s1
InChIKeyYXODHUFGDCZHSC-IUODEOHRSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one?
The IUPAC name of 1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one (CID 10421116) is 1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one.
What is the SMILES notation for 1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one?
The canonical SMILES for 1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one is C=C1[C@H](C)CCC[C@]1(C)CCC(=O)C(C)C.
What is the InChIKey of 1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one?
The InChIKey is YXODHUFGDCZHSC-IUODEOHRSA-N. The full InChI is InChI=1S/C15H26O/c1-11(2)14(16)8-10-15(5)9-6-7-12(3)13(15)4/h11-12H,4,6-10H2,1-3,5H3/t12-,15-/m1/s1.
What are the key properties of 1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one?
1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one has a molecular weight of 222.37 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one is sourced from PubChem (CID 10421116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).