2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene

C12H17I — CID 66792612

IUPAC2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene
SMILESC=C1C(C)=C(C)CC(C)=C1C(C)I
InChIInChI=1S/C12H17I/c1-7-6-8(2)12(11(5)13)10(4)9(7)3/h11H,4,6H2,1-3,5H3
InChIKeyQCZIBOQLNMGDDA-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.42
Rot. Bonds1

About 2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene

2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene (PubChem CID 66792612) has the molecular formula C12H17I and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene.

Molecular Properties

Compound Name2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene
PubChem CID66792612
Molecular FormulaC12H17I
Molecular Weight288.17 g/mol
Exact Mass288.04
IUPAC Name2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene
SMILESC=C1C(C)=C(C)CC(C)=C1C(C)I
InChIInChI=1S/C12H17I/c1-7-6-8(2)12(11(5)13)10(4)9(7)3/h11H,4,6H2,1-3,5H3
InChIKeyQCZIBOQLNMGDDA-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene?
The IUPAC name of 2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene (CID 66792612) is 2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene.
What is the SMILES notation for 2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene?
The canonical SMILES for 2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene is C=C1C(C)=C(C)CC(C)=C1C(C)I.
What is the InChIKey of 2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene?
The InChIKey is QCZIBOQLNMGDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17I/c1-7-6-8(2)12(11(5)13)10(4)9(7)3/h11H,4,6H2,1-3,5H3.
What are the key properties of 2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene?
2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene has a molecular weight of 288.17 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-iodoethyl)-1,4,5-trimethyl-3-methylidenecyclohexa-1,4-diene is sourced from PubChem (CID 66792612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).