ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate

C13H17IO2 — CID 11002079

IUPACethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)\C=C\I
InChIInChI=1S/C13H17IO2/c1-4-16-13(15)10-12(3)7-5-6-11(2)8-9-14/h5-10H,4H2,1-3H3/b7-5+,9-8+,11-6-,12-10+
InChIKeyPWXCGANQKDCHBJ-SIOSTYJKSA-N
MW332.18 g/mol
LogP3.95
Rot. Bonds5

About ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate

ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 11002079) has the molecular formula C13H17IO2 and a molecular weight of 332.18 g/mol. Its IUPAC name is ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID11002079
Molecular FormulaC13H17IO2
Molecular Weight332.18 g/mol
Exact Mass332.03
IUPAC Nameethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)\C=C\I
InChIInChI=1S/C13H17IO2/c1-4-16-13(15)10-12(3)7-5-6-11(2)8-9-14/h5-10H,4H2,1-3H3/b7-5+,9-8+,11-6-,12-10+
InChIKeyPWXCGANQKDCHBJ-SIOSTYJKSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 53.95
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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Related Compounds

Ethyl 2,4,7-decatrienoate
CID 3018771
Piperitanate
CID 54275943
8-Ocimenyl acetate, (3Z,6E)-
CID 21967387
Ethyl 2,4,7-decatrienoate, (2E,4Z,7Z)-
CID 71587513
3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10953862
3-[(1E)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
CID 10986587
3-Hexenyl 3-methylisocrotonate
CID 6436994
methyl (2E,4E,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
CID 102353211
Ethyl 2,4,7-decatrienoate, (2E,4E,7Z)-
CID 71587096
(2E,4E)-5,9-dimethyl-deca-2,4,8-trienoic acid ethyl ester
CID 6272530
2,6-Dimethylocta-2,5,7-trien-1-yl acetate
CID 54275945
5,9-Dimethyl-deca-2,4,8-trienoic acid ethyl ester
CID 5380951

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 11002079) is ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C=C/C=C(C)\C=C\I.
What is the InChIKey of ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is PWXCGANQKDCHBJ-SIOSTYJKSA-N. The full InChI is InChI=1S/C13H17IO2/c1-4-16-13(15)10-12(3)7-5-6-11(2)8-9-14/h5-10H,4H2,1-3H3/b7-5+,9-8+,11-6-,12-10+.
What are the key properties of ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 332.18 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6Z,8E)-9-iodo-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 11002079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).