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

C13H20O4 — CID 134993482

IUPACmethyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C\COC1CCCCO1
InChIInChI=1S/C13H20O4/c1-11(13(14)15-2)7-3-5-9-16-12-8-4-6-10-17-12/h3,5,7,12H,4,6,8-10H2,1-2H3/b5-3-,11-7+
InChIKeyCXGWGFHGJUQLKS-HOTIPDSSSA-N
MW240.30 g/mol
LogP2.21
Rot. Bonds5

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

methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate (PubChem CID 134993482) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
PubChem CID134993482
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C\COC1CCCCO1
InChIInChI=1S/C13H20O4/c1-11(13(14)15-2)7-3-5-9-16-12-8-4-6-10-17-12/h3,5,7,12H,4,6,8-10H2,1-2H3/b5-3-,11-7+
InChIKeyCXGWGFHGJUQLKS-HOTIPDSSSA-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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Related Compounds

methyl (2E,4E)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134902146
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
ethyl (E)-3-methyl-4-(oxan-2-yloxy)but-2-enoate
CID 11107104
ethyl (2E,4E,6E,8E)-10-(oxan-2-yloxy)deca-2,4,6,8-tetraenoate
CID 11483205
methyl (2E,6E)-6-methyl-8-(oxan-2-yloxy)octa-2,6-dienoate
CID 134972652
Methyl 3-methyl-6-(tetrahydro-2H-pyran-2-yloxy)-2,4-hexadienoate
CID 6477579
Ethyl 3-butyl-6-(tetrahydro-2H-pyran-2-yloxy)-2,4-hexadienoate
CID 6477580
3-Methylbut-2-enoic acid, tetrahydropyran-2-yl ester
CID 559131
Methyl (2Z)-4-(tetrahydro-2H-pyran-2-yloxy)-2-butenoate
CID 5369208
methyl (2Z,6E)-8-(oxan-2-yloxy)octa-2,6-dien-4-ynoate
CID 10977872

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate (CID 134993482) is methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-2-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)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The InChIKey is CXGWGFHGJUQLKS-HOTIPDSSSA-N. The full InChI is InChI=1S/C13H20O4/c1-11(13(14)15-2)7-3-5-9-16-12-8-4-6-10-17-12/h3,5,7,12H,4,6,8-10H2,1-2H3/b5-3-,11-7+.
What are the key properties of methyl (2E,4Z)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate?
methyl (2E,4Z)-2-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)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate is sourced from PubChem (CID 134993482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).