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

C22H36O2 — CID 11256046

IUPAC(2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
SMILESCC(C)=CC[C@H]1C[C@@H](CC=C(C)C)C(C)(C)[C@@H](C(=O)C(C)C)C1=O
InChIInChI=1S/C22H36O2/c1-14(2)9-11-17-13-18(12-10-15(3)4)22(7,8)19(21(17)24)20(23)16(5)6/h9-10,16-19H,11-13H2,1-8H3/t17-,18+,19-/m0/s1
InChIKeyRSIDASPVNMMKMN-OTWHNJEPSA-N
MW332.53 g/mol
LogP5.77
Rot. Bonds6

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

(2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one (PubChem CID 11256046) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
PubChem CID11256046
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one
SMILESCC(C)=CC[C@H]1C[C@@H](CC=C(C)C)C(C)(C)[C@@H](C(=O)C(C)C)C1=O
InChIInChI=1S/C22H36O2/c1-14(2)9-11-17-13-18(12-10-15(3)4)22(7,8)19(21(17)24)20(23)16(5)6/h9-10,16-19H,11-13H2,1-8H3/t17-,18+,19-/m0/s1
InChIKeyRSIDASPVNMMKMN-OTWHNJEPSA-N
XLogP5.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one with MolForge

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Related Compounds

Dihydro-alpha-ionone
CID 35821
4,8a-Dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one
CID 565648
Avarone
CID 72186
1-[1,6-Dimethyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethanone
CID 93686
1-(2,3,8,8-Tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)ethanone
CID 109193
1-(2,3,8,8-Tetramethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)ethanone
CID 109194
Marneral
CID 25001002
Epishyobunone
CID 591309
(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
CID 2751812
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-pentanone
CID 109420
Ethanone, 1-(1,6-dimethyl-3-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl)-
CID 108241
Spiro[5.5]undec-8-en-1-one, 2,2,7,9-tetramethyl-
CID 10398572

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one?
The IUPAC name of (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one (CID 11256046) is (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one.
What is the SMILES notation for (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one?
The canonical SMILES for (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one is CC(C)=CC[C@H]1C[C@@H](CC=C(C)C)C(C)(C)[C@@H](C(=O)C(C)C)C1=O.
What is the InChIKey of (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one?
The InChIKey is RSIDASPVNMMKMN-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H36O2/c1-14(2)9-11-17-13-18(12-10-15(3)4)22(7,8)19(21(17)24)20(23)16(5)6/h9-10,16-19H,11-13H2,1-8H3/t17-,18+,19-/m0/s1.
What are the key properties of (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one?
(2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one has a molecular weight of 332.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one is sourced from PubChem (CID 11256046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).