ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate

C16H24O4 — CID 142266326

IUPACethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate
SMILESC/C=C(C)\C(=C/C=C(\C)C(=O)OCC)OC1CCOC1
InChIInChI=1S/C16H24O4/c1-5-12(3)15(20-14-9-10-18-11-14)8-7-13(4)16(17)19-6-2/h5,7-8,14H,6,9-11H2,1-4H3/b12-5-,13-7+,15-8+
InChIKeyIKHHEZDSRBGWPT-AFCZAZDISA-N
MW280.36 g/mol
LogP3.15
Rot. Bonds6

About ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate

ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate (PubChem CID 142266326) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate
PubChem CID142266326
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate
SMILESC/C=C(C)\C(=C/C=C(\C)C(=O)OCC)OC1CCOC1
InChIInChI=1S/C16H24O4/c1-5-12(3)15(20-14-9-10-18-11-14)8-7-13(4)16(17)19-6-2/h5,7-8,14H,6,9-11H2,1-4H3/b12-5-,13-7+,15-8+
InChIKeyIKHHEZDSRBGWPT-AFCZAZDISA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate with MolForge

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Related Compounds

dimethyl 2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]oxepine-4,5-dicarboxylate
CID 13551965
3-[(1E,3E,5E)-4,6-dimethyl-7-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylidenefuran-2-one
CID 135038792
2-(2,3-dihydrofuran-5-yl)-3-methoxy-4-methyl-2H-furan-5-one
CID 10375423
propan-2-yl (2E)-2-(4-methoxyoxolan-2-ylidene)acetate
CID 121216093
(5,6-Diethoxycyclohexa-1,5-dien-1-yl) 2-methylprop-2-enoate
CID 22443821
[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-3-yl] acetate
CID 24849156
(4-Methyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate
CID 54320015
(4,5-Dimethyl-6-oxopyran-2-yl)methyl 2-methylprop-2-enoate
CID 54422090
[4-methyl-5-oxo-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)-2H-furan-3-yl] acetate
CID 69098856
Methyl 3,5-diacetyloxy-4-prop-2-enoxycyclohexa-1,5-diene-1-carboxylate
CID 70301463
1-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]oxypropan-2-yl (Z)-2-methylidenepent-3-enoate
CID 88853208
(4-Methyl-2-oxooxolan-3-yl) 6-methoxy-4-methylidenehexa-2,5-dienoate
CID 123219782

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate (CID 142266326) is ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate is C/C=C(C)\C(=C/C=C(\C)C(=O)OCC)OC1CCOC1.
What is the InChIKey of ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate?
The InChIKey is IKHHEZDSRBGWPT-AFCZAZDISA-N. The full InChI is InChI=1S/C16H24O4/c1-5-12(3)15(20-14-9-10-18-11-14)8-7-13(4)16(17)19-6-2/h5,7-8,14H,6,9-11H2,1-4H3/b12-5-,13-7+,15-8+.
What are the key properties of ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate?
ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate has a molecular weight of 280.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6Z)-2,6-dimethyl-5-(oxolan-3-yloxy)octa-2,4,6-trienoate is sourced from PubChem (CID 142266326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).