methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate

C18H28O4 — CID 59265201

IUPACmethyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate
SMILESCOC(=O)CC/C=C\C/C=C\C/C=C\COC1CCCCO1
InChIInChI=1S/C18H28O4/c1-20-17(19)13-9-7-5-3-2-4-6-8-11-15-21-18-14-10-12-16-22-18/h2,4-5,7-8,11,18H,3,6,9-10,12-16H2,1H3/b4-2-,7-5-,11-8-
InChIKeyOAEQSJJFVSCMNF-WUNRDMLWSA-N
MW308.42 g/mol
LogP3.93
Rot. Bonds10

About methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate

methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate (PubChem CID 59265201) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate.

Molecular Properties

Compound Namemethyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate
PubChem CID59265201
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namemethyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate
SMILESCOC(=O)CC/C=C\C/C=C\C/C=C\COC1CCCCO1
InChIInChI=1S/C18H28O4/c1-20-17(19)13-9-7-5-3-2-4-6-8-11-15-21-18-14-10-12-16-22-18/h2,4-5,7-8,11,18H,3,6,9-10,12-16H2,1H3/b4-2-,7-5-,11-8-
InChIKeyOAEQSJJFVSCMNF-WUNRDMLWSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate?
The IUPAC name of methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate (CID 59265201) is methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate.
What is the SMILES notation for methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate?
The canonical SMILES for methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate is COC(=O)CC/C=C\C/C=C\C/C=C\COC1CCCCO1.
What is the InChIKey of methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate?
The InChIKey is OAEQSJJFVSCMNF-WUNRDMLWSA-N. The full InChI is InChI=1S/C18H28O4/c1-20-17(19)13-9-7-5-3-2-4-6-8-11-15-21-18-14-10-12-16-22-18/h2,4-5,7-8,11,18H,3,6,9-10,12-16H2,1H3/b4-2-,7-5-,11-8-.
What are the key properties of methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate?
methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate has a molecular weight of 308.42 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,7Z,10Z)-12-(oxan-2-yloxy)dodeca-4,7,10-trienoate is sourced from PubChem (CID 59265201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).