methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate

C14H20O4 — CID 14965794

IUPACmethyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate
SMILESCOC(=O)CCC/C=C\C=C\C=C\COC(C)=O
InChIInChI=1S/C14H20O4/c1-13(15)18-12-10-8-6-4-3-5-7-9-11-14(16)17-2/h3-6,8,10H,7,9,11-12H2,1-2H3/b5-3-,6-4+,10-8+
InChIKeyDHQMIKZEUWKWTG-JBJAKCJUSA-N
MW252.31 g/mol
LogP2.56
Rot. Bonds8

About methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate

methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate (PubChem CID 14965794) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate.

Molecular Properties

Compound Namemethyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate
PubChem CID14965794
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate
SMILESCOC(=O)CCC/C=C\C=C\C=C\COC(C)=O
InChIInChI=1S/C14H20O4/c1-13(15)18-12-10-8-6-4-3-5-7-9-11-14(16)17-2/h3-6,8,10H,7,9,11-12H2,1-2H3/b5-3-,6-4+,10-8+
InChIKeyDHQMIKZEUWKWTG-JBJAKCJUSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
methyl (E)-7-oxohept-5-enoate
CID 10920751
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (5Z,8Z,11Z,14Z)-20-acetyloxyicosa-5,8,11,14-tetraenoate
CID 53253746
7-oxooct-2-enyl acetate
CID 71362074
methyl hexadeca-9,11-dienoate
CID 71381501
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl (4E,9E,11E,13Z)-15-hydroxypentadeca-4,9,11,13-tetraenoate
CID 15484485
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
methyl dec-5-enoate
CID 54534253
methyl undeca-5,9-dienoate
CID 57288687
methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate
CID 143217033

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate?
The IUPAC name of methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate (CID 14965794) is methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate.
What is the SMILES notation for methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate?
The canonical SMILES for methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate is COC(=O)CCC/C=C\C=C\C=C\COC(C)=O.
What is the InChIKey of methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate?
The InChIKey is DHQMIKZEUWKWTG-JBJAKCJUSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(15)18-12-10-8-6-4-3-5-7-9-11-14(16)17-2/h3-6,8,10H,7,9,11-12H2,1-2H3/b5-3-,6-4+,10-8+.
What are the key properties of methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate?
methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate has a molecular weight of 252.31 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,7E,9E)-11-acetyloxyundeca-5,7,9-trienoate is sourced from PubChem (CID 14965794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).