5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione

C17H21IO3 — CID 135059200

IUPAC5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione
SMILESCCCOc1ccccc1I=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21IO3/c1-4-9-21-15-8-6-5-7-12(15)18-16-13(19)10-17(2,3)11-14(16)20/h5-8H,4,9-11H2,1-3H3
InChIKeyWTYAKECOUUNLOH-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.75
Rot. Bonds4

About 5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione

5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione (PubChem CID 135059200) has the molecular formula C17H21IO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione
PubChem CID135059200
Molecular FormulaC17H21IO3
Molecular Weight400.26 g/mol
Exact Mass400.05
IUPAC Name5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione
SMILESCCCOc1ccccc1I=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21IO3/c1-4-9-21-15-8-6-5-7-12(15)18-16-13(19)10-17(2,3)11-14(16)20/h5-8H,4,9-11H2,1-3H3
InChIKeyWTYAKECOUUNLOH-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione (CID 135059200) is 5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione is CCCOc1ccccc1I=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione?
The InChIKey is WTYAKECOUUNLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IO3/c1-4-9-21-15-8-6-5-7-12(15)18-16-13(19)10-17(2,3)11-14(16)20/h5-8H,4,9-11H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione has a molecular weight of 400.26 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(2-propoxyphenyl)-λ3-iodanylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 135059200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).