methyl (Z)-3-iodooct-2-enoate

C9H15IO2 — CID 6421671

IUPACmethyl (Z)-3-iodooct-2-enoate
SMILESCCCCC/C(I)=C/C(=O)OC
InChIInChI=1S/C9H15IO2/c1-3-4-5-6-8(10)7-9(11)12-2/h7H,3-6H2,1-2H3/b8-7-
InChIKeyCHRLONQLNKNSHS-FPLPWBNLSA-N
MW282.12 g/mol
LogP3.06
Rot. Bonds5

About methyl (Z)-3-iodooct-2-enoate

methyl (Z)-3-iodooct-2-enoate (PubChem CID 6421671) has the molecular formula C9H15IO2 and a molecular weight of 282.12 g/mol. Its IUPAC name is methyl (Z)-3-iodooct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-iodooct-2-enoate
PubChem CID6421671
Molecular FormulaC9H15IO2
Molecular Weight282.12 g/mol
Exact Mass282.01
IUPAC Namemethyl (Z)-3-iodooct-2-enoate
SMILESCCCCC/C(I)=C/C(=O)OC
InChIInChI=1S/C9H15IO2/c1-3-4-5-6-8(10)7-9(11)12-2/h7H,3-6H2,1-2H3/b8-7-
InChIKeyCHRLONQLNKNSHS-FPLPWBNLSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-iodohept-2-enoate
CID 71346581
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
methyl (Z)-3-methyloct-2-enoate
CID 14332772
methyl 3-hydroxyoct-2-enoate
CID 139933241
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
(E)-1,2-diiodohept-1-ene
CID 15312157
(E)-1,2-diiododec-1-ene
CID 11361339
butyl (Z)-3-bromoundec-2-enoate
CID 11449990
methyl (Z)-3-(carbamoyldiazenyl)hept-2-enoate
CID 177441925
(E)-3-iodo-1-methoxynon-2-ene
CID 10493117
methyl (Z)-5-hydroxy-3-methoxytetradec-2-enoate
CID 101474321

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-iodooct-2-enoate?
The IUPAC name of methyl (Z)-3-iodooct-2-enoate (CID 6421671) is methyl (Z)-3-iodooct-2-enoate.
What is the SMILES notation for methyl (Z)-3-iodooct-2-enoate?
The canonical SMILES for methyl (Z)-3-iodooct-2-enoate is CCCCC/C(I)=C/C(=O)OC.
What is the InChIKey of methyl (Z)-3-iodooct-2-enoate?
The InChIKey is CHRLONQLNKNSHS-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H15IO2/c1-3-4-5-6-8(10)7-9(11)12-2/h7H,3-6H2,1-2H3/b8-7-.
What are the key properties of methyl (Z)-3-iodooct-2-enoate?
methyl (Z)-3-iodooct-2-enoate has a molecular weight of 282.12 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-iodooct-2-enoate is sourced from PubChem (CID 6421671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).