methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate

C13H20O4 — CID 5469965

IUPACmethyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C\COC1CCCCO1
InChIInChI=1S/C13H20O4/c1-11(10-12(14)15-2)6-5-9-17-13-7-3-4-8-16-13/h5-6,10,13H,3-4,7-9H2,1-2H3/b6-5-,11-10+
InChIKeyPAVIZGYIHARLFQ-GWZUCBFCSA-N
MW240.30 g/mol
LogP2.21
Rot. Bonds5

About methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate

methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate (PubChem CID 5469965) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
PubChem CID5469965
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C\COC1CCCCO1
InChIInChI=1S/C13H20O4/c1-11(10-12(14)15-2)6-5-9-17-13-7-3-4-8-16-13/h5-6,10,13H,3-4,7-9H2,1-2H3/b6-5-,11-10+
InChIKeyPAVIZGYIHARLFQ-GWZUCBFCSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate (CID 5469965) is methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate is COC(=O)/C=C(C)/C=C\COC1CCCCO1.
What is the InChIKey of methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The InChIKey is PAVIZGYIHARLFQ-GWZUCBFCSA-N. The full InChI is InChI=1S/C13H20O4/c1-11(10-12(14)15-2)6-5-9-17-13-7-3-4-8-16-13/h5-6,10,13H,3-4,7-9H2,1-2H3/b6-5-,11-10+.
What are the key properties of methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate has a molecular weight of 240.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate is sourced from PubChem (CID 5469965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).