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

C13H20O4 — CID 393293

IUPACmethyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
SMILESCC(=CC(=O)OC)C=CCOC1CCCCO1
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
InChIKeyPAVIZGYIHARLFQ-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.40
Rot. Bonds6

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

Methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate (PubChem CID 393293) has the molecular formula C13H20O4 and a molecular weight of 240.29 g/mol. Its IUPAC name is methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate.

Molecular Properties

Compound NameMethyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
PubChem CID393293
Molecular FormulaC13H20O4
Molecular Weight240.29 g/mol
Exact Mass240.14
IUPAC Namemethyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
SMILESCC(=CC(=O)OC)C=CCOC1CCCCO1
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
InChIKeyPAVIZGYIHARLFQ-UHFFFAOYSA-N
XLogP2.40
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity294

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.40
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 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The IUPAC name of Methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate (CID 393293) is methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate.
What is the SMILES notation for Methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The canonical SMILES for Methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate is CC(=CC(=O)OC)C=CCOC1CCCCO1.
What is the InChIKey of Methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The InChIKey is PAVIZGYIHARLFQ-UHFFFAOYSA-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.
What are the key properties of Methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
Methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate has a molecular weight of 240.29 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate is sourced from PubChem (CID 393293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).