methyl 3-iodohept-2-enoate

C8H13IO2 — CID 71346581

IUPACmethyl 3-iodohept-2-enoate
SMILESCCCCC(I)=CC(=O)OC
InChIInChI=1S/C8H13IO2/c1-3-4-5-7(9)6-8(10)11-2/h6H,3-5H2,1-2H3
InChIKeyVOQKGRBDJKWJMM-UHFFFAOYSA-N
MW268.09 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-iodohept-2-enoate

methyl 3-iodohept-2-enoate (PubChem CID 71346581) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is methyl 3-iodohept-2-enoate.

Molecular Properties

Compound Namemethyl 3-iodohept-2-enoate
PubChem CID71346581
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Namemethyl 3-iodohept-2-enoate
SMILESCCCCC(I)=CC(=O)OC
InChIInChI=1S/C8H13IO2/c1-3-4-5-7(9)6-8(10)11-2/h6H,3-5H2,1-2H3
InChIKeyVOQKGRBDJKWJMM-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.67
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'}

Analyze methyl 3-iodohept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-3-iodooct-2-enoate
CID 6421671
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl (Z)-3-methyloct-2-enoate
CID 14332772
methyl 3-hydroxyoct-2-enoate
CID 139933241
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate
CID 177441925
methyl (E)-3-[dimethyl(phenyl)silyl]hept-2-enoate
CID 134861981
dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate
CID 101454159
methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate
CID 166744060
(E)-1,2-diiodohept-1-ene
CID 15312157
methyl (Z)-3-methylpent-2-enoate
CID 12524083

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodohept-2-enoate?
The IUPAC name of methyl 3-iodohept-2-enoate (CID 71346581) is methyl 3-iodohept-2-enoate.
What is the SMILES notation for methyl 3-iodohept-2-enoate?
The canonical SMILES for methyl 3-iodohept-2-enoate is CCCCC(I)=CC(=O)OC.
What is the InChIKey of methyl 3-iodohept-2-enoate?
The InChIKey is VOQKGRBDJKWJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO2/c1-3-4-5-7(9)6-8(10)11-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 3-iodohept-2-enoate?
methyl 3-iodohept-2-enoate has a molecular weight of 268.09 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodohept-2-enoate is sourced from PubChem (CID 71346581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).