6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C14H19IO — CID 22466510

IUPAC6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC=C(C)C(=O)C1(C)C/C=C/I
InChIInChI=1S/C14H19IO/c1-10(2)12-7-6-11(3)13(16)14(12,4)8-5-9-15/h5-6,9,12H,1,7-8H2,2-4H3/b9-5+
InChIKeyVGPVPXHZSULHGQ-WEVVVXLNSA-N
MW330.21 g/mol
LogP4.44
Rot. Bonds3

About 6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 22466510) has the molecular formula C14H19IO and a molecular weight of 330.21 g/mol. Its IUPAC name is 6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID22466510
Molecular FormulaC14H19IO
Molecular Weight330.21 g/mol
Exact Mass330.05
IUPAC Name6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC=C(C)C(=O)C1(C)C/C=C/I
InChIInChI=1S/C14H19IO/c1-10(2)12-7-6-11(3)13(16)14(12,4)8-5-9-15/h5-6,9,12H,1,7-8H2,2-4H3/b9-5+
InChIKeyVGPVPXHZSULHGQ-WEVVVXLNSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 22466510) is 6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC=C(C)C(=O)C1(C)C/C=C/I.
What is the InChIKey of 6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is VGPVPXHZSULHGQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H19IO/c1-10(2)12-7-6-11(3)13(16)14(12,4)8-5-9-15/h5-6,9,12H,1,7-8H2,2-4H3/b9-5+.
What are the key properties of 6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 330.21 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-iodoprop-2-enyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 22466510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).