(3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate

C10H13IO2 — CID 176878239

IUPAC(3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C=C(I)CCC1
InChIInChI=1S/C10H13IO2/c1-7(2)10(12)13-9-5-3-4-8(11)6-9/h6,9H,1,3-5H2,2H3
InChIKeyXLJPKCJWRVYRRK-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.98
Rot. Bonds2

About (3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate

(3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate (PubChem CID 176878239) has the molecular formula C10H13IO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is (3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate
PubChem CID176878239
Molecular FormulaC10H13IO2
Molecular Weight292.12 g/mol
Exact Mass292.00
IUPAC Name(3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C=C(I)CCC1
InChIInChI=1S/C10H13IO2/c1-7(2)10(12)13-9-5-3-4-8(11)6-9/h6,9H,1,3-5H2,2H3
InChIKeyXLJPKCJWRVYRRK-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate (CID 176878239) is (3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C=C(I)CCC1.
What is the InChIKey of (3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate?
The InChIKey is XLJPKCJWRVYRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO2/c1-7(2)10(12)13-9-5-3-4-8(11)6-9/h6,9H,1,3-5H2,2H3.
What are the key properties of (3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate?
(3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate has a molecular weight of 292.12 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodocyclohex-2-en-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 176878239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).