methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate

C14H21IO2 — CID 102081988

IUPACmethyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate
SMILESCOC(=O)/C=C/C(C)=C/C(C)CC/C(C)=C/I
InChIInChI=1S/C14H21IO2/c1-11(5-6-13(3)10-15)9-12(2)7-8-14(16)17-4/h7-11H,5-6H2,1-4H3/b8-7+,12-9+,13-10+
InChIKeyAOQNLPNFXKCGNG-AHHMXTSASA-N
MW348.22 g/mol
LogP4.42
Rot. Bonds6

About methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate

methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate (PubChem CID 102081988) has the molecular formula C14H21IO2 and a molecular weight of 348.22 g/mol. Its IUPAC name is methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate
PubChem CID102081988
Molecular FormulaC14H21IO2
Molecular Weight348.22 g/mol
Exact Mass348.06
IUPAC Namemethyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate
SMILESCOC(=O)/C=C/C(C)=C/C(C)CC/C(C)=C/I
InChIInChI=1S/C14H21IO2/c1-11(5-6-13(3)10-15)9-12(2)7-8-14(16)17-4/h7-11H,5-6H2,1-4H3/b8-7+,12-9+,13-10+
InChIKeyAOQNLPNFXKCGNG-AHHMXTSASA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.42
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate?
The IUPAC name of methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate (CID 102081988) is methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate.
What is the SMILES notation for methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate?
The canonical SMILES for methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate is COC(=O)/C=C/C(C)=C/C(C)CC/C(C)=C/I.
What is the InChIKey of methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate?
The InChIKey is AOQNLPNFXKCGNG-AHHMXTSASA-N. The full InChI is InChI=1S/C14H21IO2/c1-11(5-6-13(3)10-15)9-12(2)7-8-14(16)17-4/h7-11H,5-6H2,1-4H3/b8-7+,12-9+,13-10+.
What are the key properties of methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate?
methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate has a molecular weight of 348.22 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,9E)-10-iodo-4,6,9-trimethyldeca-2,4,9-trienoate is sourced from PubChem (CID 102081988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).