(E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one

C12H17IO — CID 10685903

IUPAC(E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one
SMILESCC1=CCC(/C(C)=C/C(=O)CI)CC1
InChIInChI=1S/C12H17IO/c1-9-3-5-11(6-4-9)10(2)7-12(14)8-13/h3,7,11H,4-6,8H2,1-2H3/b10-7+
InChIKeyMKOUICUMYGWTDL-JXMROGBWSA-N
MW304.17 g/mol
LogP3.68
Rot. Bonds3

About (E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one

(E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one (PubChem CID 10685903) has the molecular formula C12H17IO and a molecular weight of 304.17 g/mol. Its IUPAC name is (E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one
PubChem CID10685903
Molecular FormulaC12H17IO
Molecular Weight304.17 g/mol
Exact Mass304.03
IUPAC Name(E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one
SMILESCC1=CCC(/C(C)=C/C(=O)CI)CC1
InChIInChI=1S/C12H17IO/c1-9-3-5-11(6-4-9)10(2)7-12(14)8-13/h3,7,11H,4-6,8H2,1-2H3/b10-7+
InChIKeyMKOUICUMYGWTDL-JXMROGBWSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one?
The IUPAC name of (E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one (CID 10685903) is (E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one?
The canonical SMILES for (E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one is CC1=CCC(/C(C)=C/C(=O)CI)CC1.
What is the InChIKey of (E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one?
The InChIKey is MKOUICUMYGWTDL-JXMROGBWSA-N. The full InChI is InChI=1S/C12H17IO/c1-9-3-5-11(6-4-9)10(2)7-12(14)8-13/h3,7,11H,4-6,8H2,1-2H3/b10-7+.
What are the key properties of (E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one?
(E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one has a molecular weight of 304.17 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-iodo-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one is sourced from PubChem (CID 10685903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).