(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one

C23H38O — CID 102157565

IUPAC(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CC[C@H]1C[C@H](CC=C(C)C)C(C)(C)[C@@H](CC=C(C)C)C1=O
InChIInChI=1S/C23H38O/c1-16(2)9-12-19-15-20(13-10-17(3)4)23(7,8)21(22(19)24)14-11-18(5)6/h9-11,19-21H,12-15H2,1-8H3/t19-,20-,21-/m0/s1
InChIKeyWULSOIANCSMYGB-ACRUOGEOSA-N
MW330.56 g/mol
LogP6.90
Rot. Bonds6

About (2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one

(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one (PubChem CID 102157565) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is (2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one
PubChem CID102157565
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CC[C@H]1C[C@H](CC=C(C)C)C(C)(C)[C@@H](CC=C(C)C)C1=O
InChIInChI=1S/C23H38O/c1-16(2)9-12-19-15-20(13-10-17(3)4)23(7,8)21(22(19)24)14-11-18(5)6/h9-11,19-21H,12-15H2,1-8H3/t19-,20-,21-/m0/s1
InChIKeyWULSOIANCSMYGB-ACRUOGEOSA-N
XLogP6.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.90
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 (2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one?
The IUPAC name of (2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one (CID 102157565) is (2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one.
What is the SMILES notation for (2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one?
The canonical SMILES for (2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one is CC(C)=CC[C@H]1C[C@H](CC=C(C)C)C(C)(C)[C@@H](CC=C(C)C)C1=O.
What is the InChIKey of (2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one?
The InChIKey is WULSOIANCSMYGB-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H38O/c1-16(2)9-12-19-15-20(13-10-17(3)4)23(7,8)21(22(19)24)14-11-18(5)6/h9-11,19-21H,12-15H2,1-8H3/t19-,20-,21-/m0/s1.
What are the key properties of (2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one?
(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one has a molecular weight of 330.56 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 102157565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).