[2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate

C17H28O4 — CID 69365242

IUPAC[2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
SMILESC=C(C)C(C=CCCCOC1CCCCO1)OC(=O)CC
InChIInChI=1S/C17H28O4/c1-4-16(18)21-15(14(2)3)10-6-5-8-12-19-17-11-7-9-13-20-17/h6,10,15,17H,2,4-5,7-9,11-13H2,1,3H3
InChIKeyIZQCGYQXCGYUBE-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.76
Rot. Bonds9

About [2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate

[2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate (PubChem CID 69365242) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate.

Molecular Properties

Compound Name[2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
PubChem CID69365242
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
SMILESC=C(C)C(C=CCCCOC1CCCCO1)OC(=O)CC
InChIInChI=1S/C17H28O4/c1-4-16(18)21-15(14(2)3)10-6-5-8-12-19-17-11-7-9-13-20-17/h6,10,15,17H,2,4-5,7-9,11-13H2,1,3H3
InChIKeyIZQCGYQXCGYUBE-UHFFFAOYSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate?
The IUPAC name of [2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate (CID 69365242) is [2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate.
What is the SMILES notation for [2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate?
The canonical SMILES for [2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate is C=C(C)C(C=CCCCOC1CCCCO1)OC(=O)CC.
What is the InChIKey of [2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate?
The InChIKey is IZQCGYQXCGYUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-16(18)21-15(14(2)3)10-6-5-8-12-19-17-11-7-9-13-20-17/h6,10,15,17H,2,4-5,7-9,11-13H2,1,3H3.
What are the key properties of [2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate?
[2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate has a molecular weight of 296.41 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate is sourced from PubChem (CID 69365242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).