2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one

C22H38O2 — CID 161466830

IUPAC2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one
SMILESC=C(C(C)C)C1(C)C[C@](C)(C(=O)C(C)C)C[C@](C)(C(=O)C(C)C)C1
InChIInChI=1S/C22H38O2/c1-14(2)17(7)20(8)11-21(9,18(23)15(3)4)13-22(10,12-20)19(24)16(5)6/h14-16H,7,11-13H2,1-6,8-10H3/t20?,21-,22+
InChIKeyWCNVPQDQLDJSRA-FRIKZZABSA-N
MW334.54 g/mol
LogP5.85
Rot. Bonds6

About 2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one

2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one (PubChem CID 161466830) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one
PubChem CID161466830
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one
SMILESC=C(C(C)C)C1(C)C[C@](C)(C(=O)C(C)C)C[C@](C)(C(=O)C(C)C)C1
InChIInChI=1S/C22H38O2/c1-14(2)17(7)20(8)11-21(9,18(23)15(3)4)13-22(10,12-20)19(24)16(5)6/h14-16H,7,11-13H2,1-6,8-10H3/t20?,21-,22+
InChIKeyWCNVPQDQLDJSRA-FRIKZZABSA-N
XLogP5.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
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 2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one?
The IUPAC name of 2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one (CID 161466830) is 2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one is C=C(C(C)C)C1(C)C[C@](C)(C(=O)C(C)C)C[C@](C)(C(=O)C(C)C)C1.
What is the InChIKey of 2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one?
The InChIKey is WCNVPQDQLDJSRA-FRIKZZABSA-N. The full InChI is InChI=1S/C22H38O2/c1-14(2)17(7)20(8)11-21(9,18(23)15(3)4)13-22(10,12-20)19(24)16(5)6/h14-16H,7,11-13H2,1-6,8-10H3/t20?,21-,22+.
What are the key properties of 2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one?
2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one has a molecular weight of 334.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1R,5S)-1,3,5-trimethyl-3-(3-methylbut-1-en-2-yl)-5-(2-methylpropanoyl)cyclohexyl]propan-1-one is sourced from PubChem (CID 161466830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).