(3S)-3-methyl-2-methylidenecyclohexan-1-one

C8H12O — CID 11355479

IUPAC(3S)-3-methyl-2-methylidenecyclohexan-1-one
SMILESC=C1C(=O)CCC[C@@H]1C
InChIInChI=1S/C8H12O/c1-6-4-3-5-8(9)7(6)2/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyNWFXCNZMWSBSDE-LURJTMIESA-N
MW124.18 g/mol
LogP1.93
Rot. Bonds

About (3S)-3-methyl-2-methylidenecyclohexan-1-one

(3S)-3-methyl-2-methylidenecyclohexan-1-one (PubChem CID 11355479) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (3S)-3-methyl-2-methylidenecyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-methyl-2-methylidenecyclohexan-1-one
PubChem CID11355479
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(3S)-3-methyl-2-methylidenecyclohexan-1-one
SMILESC=C1C(=O)CCC[C@@H]1C
InChIInChI=1S/C8H12O/c1-6-4-3-5-8(9)7(6)2/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyNWFXCNZMWSBSDE-LURJTMIESA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2-methylidenecyclohexan-1-one?
The IUPAC name of (3S)-3-methyl-2-methylidenecyclohexan-1-one (CID 11355479) is (3S)-3-methyl-2-methylidenecyclohexan-1-one.
What is the SMILES notation for (3S)-3-methyl-2-methylidenecyclohexan-1-one?
The canonical SMILES for (3S)-3-methyl-2-methylidenecyclohexan-1-one is C=C1C(=O)CCC[C@@H]1C.
What is the InChIKey of (3S)-3-methyl-2-methylidenecyclohexan-1-one?
The InChIKey is NWFXCNZMWSBSDE-LURJTMIESA-N. The full InChI is InChI=1S/C8H12O/c1-6-4-3-5-8(9)7(6)2/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-3-methyl-2-methylidenecyclohexan-1-one?
(3S)-3-methyl-2-methylidenecyclohexan-1-one has a molecular weight of 124.18 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2-methylidenecyclohexan-1-one is sourced from PubChem (CID 11355479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).