trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one

C12H20O — CID 122382640

IUPACtrans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CC[C@@H]1CC[C@H](C)CC1=O
InChIInChI=1S/C12H20O/c1-9(2)4-6-11-7-5-10(3)8-12(11)13/h4,10-11H,5-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyRHTJIUFKOKCQFB-WDEREUQCSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds2

About trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one

trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one (PubChem CID 122382640) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one
PubChem CID122382640
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Nametrans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CC[C@@H]1CC[C@H](C)CC1=O
InChIInChI=1S/C12H20O/c1-9(2)4-6-11-7-5-10(3)8-12(11)13/h4,10-11H,5-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyRHTJIUFKOKCQFB-WDEREUQCSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,5S)-2-ethyl-5-methylcyclohexan-1-one
CID 99647050
trans-(2S,5R)-2-(2,5-dimethylhex-4-en-2-yl)-5-methylcyclohexan-1-one
CID 11694263
2-methyl-6-(3-methylbut-2-enyl)cyclohexan-1-one
CID 12652924
4-(3-methylbut-2-enyl)thiolan-3-one
CID 83196380
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]cyclohexan-1-one
CID 12619393
cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 11242479
(4R,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-one
CID 13367846
(2R,4S,6S)-3,3-dimethyl-2,4,6-tris(3-methylbut-2-enyl)cyclohexan-1-one
CID 102157565
(4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 126495370
3-methylbut-2-enylcyclopropane
CID 12663410
2-[(Z)-3-methylpent-2-enyl]cyclohexan-1-one
CID 11095228
(5R,6R)-5-methyl-6-(3-methylbut-2-enyl)oxan-2-one
CID 11063055

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one?
The IUPAC name of trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one (CID 122382640) is trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one is CC(C)=CC[C@@H]1CC[C@H](C)CC1=O.
What is the InChIKey of trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one?
The InChIKey is RHTJIUFKOKCQFB-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O/c1-9(2)4-6-11-7-5-10(3)8-12(11)13/h4,10-11H,5-8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one?
trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 122382640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).