[7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene

C21H37IO2 — CID 142558049

IUPAC[7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene
SMILESC=C.C=C(CC(=O)C1=C(C)C(C)CCC1)CC(C)CCOI.CC
InChIInChI=1S/C17H27IO2.C2H6.C2H4/c1-12(8-9-20-18)10-13(2)11-17(19)16-7-5-6-14(3)15(16)4;2*1-2/h12,14H,2,5-11H2,1,3-4H3;1-2H3;1-2H2
InChIKeyOVVDHJWWLFGZOI-UHFFFAOYSA-N
MW448.43 g/mol
LogP7.25
Rot. Bonds8

About [7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene

[7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene (PubChem CID 142558049) has the molecular formula C21H37IO2 and a molecular weight of 448.43 g/mol. Its IUPAC name is [7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene.

Molecular Properties

Compound Name[7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene
PubChem CID142558049
Molecular FormulaC21H37IO2
Molecular Weight448.43 g/mol
Exact Mass448.18
IUPAC Name[7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene
SMILESC=C.C=C(CC(=O)C1=C(C)C(C)CCC1)CC(C)CCOI.CC
InChIInChI=1S/C17H27IO2.C2H6.C2H4/c1-12(8-9-20-18)10-13(2)11-17(19)16-7-5-6-14(3)15(16)4;2*1-2/h12,14H,2,5-11H2,1,3-4H3;1-2H3;1-2H2
InChIKeyOVVDHJWWLFGZOI-UHFFFAOYSA-N
XLogP7.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2,3-dimethyl-1-prop-1-en-2-ylcyclohexene
CID 170619549
N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]-N-propan-2-yloxamide
CID 9351584
2-(4-methylpent-4-en-2-yl)cyclopentan-1-one
CID 15103078
ethyl 2-(tert-butylsulfonylamino)-3-methylcyclohexene-1-carboxylate
CID 102253606
ethyl 3-(2,3,5,6,7,7a-hexahydro-1H-inden-4-yl)-3-oxopropanoate
CID 11521528
N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7303409
[(Z)-(2-methylcyclohexylidene)amino]urea
CID 5374162
[(3R)-3-(2-oxocyclopentyl)butyl] acetate
CID 134846660
2,4-dimethylpent-1-ene;2-(hydroxymethyl)cyclohexan-1-one
CID 143288514
4-(3-methylcyclohexyl)oxy-2-(propan-2-ylamino)butanoic acid
CID 55143185
ethyl 2-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 15275325
4-amino-3-methyl-N-(3-methylcyclohexyl)butanamide
CID 81071155

Frequently Asked Questions

What is the IUPAC name of [7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene?
The IUPAC name of [7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene (CID 142558049) is [7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene.
What is the SMILES notation for [7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene?
The canonical SMILES for [7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene is C=C.C=C(CC(=O)C1=C(C)C(C)CCC1)CC(C)CCOI.CC.
What is the InChIKey of [7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene?
The InChIKey is OVVDHJWWLFGZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27IO2.C2H6.C2H4/c1-12(8-9-20-18)10-13(2)11-17(19)16-7-5-6-14(3)15(16)4;2*1-2/h12,14H,2,5-11H2,1,3-4H3;1-2H3;1-2H2.
What are the key properties of [7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene?
[7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene has a molecular weight of 448.43 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,3-dimethylcyclohexen-1-yl)-3-methyl-5-methylidene-7-oxoheptyl] hypoiodite;ethane;ethene is sourced from PubChem (CID 142558049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).