methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate

C17H28O2 — CID 5365638

IUPACmethyl (4E,7E,10E)-hexadeca-4,7,10-trienoate
SMILESCCCCC/C=C/C/C=C/C/C=C/CCC(=O)OC
InChIInChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h7-8,10-11,13-14H,3-6,9,12,15-16H2,1-2H3/b8-7+,11-10+,14-13+
InChIKeyQXIXLIQMMRFWPB-SPOHZTNBSA-N
MW264.41 g/mol
LogP4.97
Rot. Bonds11

About methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate

methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate (PubChem CID 5365638) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate.

Molecular Properties

Compound Namemethyl (4E,7E,10E)-hexadeca-4,7,10-trienoate
PubChem CID5365638
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Namemethyl (4E,7E,10E)-hexadeca-4,7,10-trienoate
SMILESCCCCC/C=C/C/C=C/C/C=C/CCC(=O)OC
InChIInChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h7-8,10-11,13-14H,3-6,9,12,15-16H2,1-2H3/b8-7+,11-10+,14-13+
InChIKeyQXIXLIQMMRFWPB-SPOHZTNBSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate?
The IUPAC name of methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate (CID 5365638) is methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate.
What is the SMILES notation for methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate?
The canonical SMILES for methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCC(=O)OC.
What is the InChIKey of methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate?
The InChIKey is QXIXLIQMMRFWPB-SPOHZTNBSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h7-8,10-11,13-14H,3-6,9,12,15-16H2,1-2H3/b8-7+,11-10+,14-13+.
What are the key properties of methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate?
methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate has a molecular weight of 264.41 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate is sourced from PubChem (CID 5365638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).