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

C13H22O — CID 94037637

IUPAC(2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one
SMILESC=C(C)CC[C@@H]1[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C13H22O/c1-9(2)5-7-12-10(3)6-8-13(14)11(12)4/h10-12H,1,5-8H2,2-4H3/t10-,11-,12-/m1/s1
InChIKeyRLQJAZLYPGCWRU-IJLUTSLNSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds3

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

(2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one (PubChem CID 94037637) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is (2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one
PubChem CID94037637
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name(2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one
SMILESC=C(C)CC[C@@H]1[C@H](C)CCC(=O)[C@@H]1C
InChIInChI=1S/C13H22O/c1-9(2)5-7-12-10(3)6-8-13(14)11(12)4/h10-12H,1,5-8H2,2-4H3/t10-,11-,12-/m1/s1
InChIKeyRLQJAZLYPGCWRU-IJLUTSLNSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylbut-3-enyl)cyclohexan-1-one
CID 11217447
3-(3-methylbut-3-enyl)oxan-4-one
CID 106468752
3-(3-methylbut-3-enyl)cyclobutan-1-one
CID 123834136
(6R)-3-methyl-6-(3-methylbut-3-enyl)oxan-2-one
CID 102182064
4-methyl-5-(2-methylprop-2-enyl)cyclopentane-1,3-dione
CID 54089186
(3R)-3-methyl-2-(2-methylidenebutyl)cyclopentan-1-one
CID 117069569
2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 114472642
4-methyl-2-(3-oxobutyl)cyclohexan-1-one
CID 15048102
(4R)-4-(3-methylbut-3-enyl)oxan-2-one
CID 102135669
2-[(E)-but-2-enyl]-3-methylcyclopentan-1-one
CID 131233020
2-(3-hydroxypropyl)-3-methylcyclopentan-1-one
CID 130036338
(2S,3R,4R)-2-chloro-3-hydroxy-4-methylcyclohexan-1-one
CID 10352008

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one?
The IUPAC name of (2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one (CID 94037637) is (2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one?
The canonical SMILES for (2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one is C=C(C)CC[C@@H]1[C@H](C)CCC(=O)[C@@H]1C.
What is the InChIKey of (2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one?
The InChIKey is RLQJAZLYPGCWRU-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H22O/c1-9(2)5-7-12-10(3)6-8-13(14)11(12)4/h10-12H,1,5-8H2,2-4H3/t10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one?
(2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one is sourced from PubChem (CID 94037637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).