(2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one

C24H36O4 — CID 7103267

IUPAC(2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one
SMILESCC(C)COC1=C[C@@H](C/C=C/C[C@@H]2C=C(OCC(C)C)CCC2=O)C(=O)CC1
InChIInChI=1S/C24H36O4/c1-17(2)15-27-21-9-11-23(25)19(13-21)7-5-6-8-20-14-22(10-12-24(20)26)28-16-18(3)4/h5-6,13-14,17-20H,7-12,15-16H2,1-4H3/b6-5+/t19-,20-/m1/s1
InChIKeySFDJJZLRMSVNSF-BGEOSOQGSA-N
MW388.55 g/mol
LogP5.39
Rot. Bonds10

About (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one

(2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one (PubChem CID 7103267) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name(2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one
PubChem CID7103267
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one
SMILESCC(C)COC1=C[C@@H](C/C=C/C[C@@H]2C=C(OCC(C)C)CCC2=O)C(=O)CC1
InChIInChI=1S/C24H36O4/c1-17(2)15-27-21-9-11-23(25)19(13-21)7-5-6-8-20-14-22(10-12-24(20)26)28-16-18(3)4/h5-6,13-14,17-20H,7-12,15-16H2,1-4H3/b6-5+/t19-,20-/m1/s1
InChIKeySFDJJZLRMSVNSF-BGEOSOQGSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 12917225
6-(2-methylpropoxy)spiro[2.5]oct-6-en-8-one
CID 162724285
8-(2-methylpropoxy)-1,4-dithiaspiro[4.5]dec-7-en-6-one
CID 10244259
3-(2-methylpropoxy)-5-phenylcyclohex-2-en-1-one
CID 44725204
2-[(E)-pent-2-enyl]cyclopentane-1,3-dione
CID 131235399
(2S)-2-but-2-enyl-6-(2-methylpropoxy)-2,3-dihydroinden-1-one
CID 67714108
9-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126063052
2-chloro-4-(2-methylpropoxy)benzaldehyde
CID 52982918
1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one
CID 156744625
2-(3-methylbutyl)cyclopentane-1,3-dione
CID 574490
5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 24776848
(4S)-N-ethyl-3-fluoro-4-methyl-6-(2-methylpropoxy)cyclohepta-2,5-dien-1-amine
CID 174078155

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one?
The IUPAC name of (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one (CID 7103267) is (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one.
What is the SMILES notation for (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one?
The canonical SMILES for (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one is CC(C)COC1=C[C@@H](C/C=C/C[C@@H]2C=C(OCC(C)C)CCC2=O)C(=O)CC1.
What is the InChIKey of (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one?
The InChIKey is SFDJJZLRMSVNSF-BGEOSOQGSA-N. The full InChI is InChI=1S/C24H36O4/c1-17(2)15-27-21-9-11-23(25)19(13-21)7-5-6-8-20-14-22(10-12-24(20)26)28-16-18(3)4/h5-6,13-14,17-20H,7-12,15-16H2,1-4H3/b6-5+/t19-,20-/m1/s1.
What are the key properties of (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one?
(2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one has a molecular weight of 388.55 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one is sourced from PubChem (CID 7103267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).