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

C12H18O4 — CID 12700314

IUPACmethyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/COC1CCCCO1
InChIInChI=1S/C12H18O4/c1-14-11(13)7-3-2-5-9-15-12-8-4-6-10-16-12/h2-3,5,7,12H,4,6,8-10H2,1H3/b5-2+,7-3+
InChIKeyUXALNPGTVWVCTN-WVORFHHMSA-N
MW226.27 g/mol
LogP1.82
Rot. Bonds5

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

methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate (PubChem CID 12700314) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate
PubChem CID12700314
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/COC1CCCCO1
InChIInChI=1S/C12H18O4/c1-14-11(13)7-3-2-5-9-15-12-8-4-6-10-16-12/h2-3,5,7,12H,4,6,8-10H2,1H3/b5-2+,7-3+
InChIKeyUXALNPGTVWVCTN-WVORFHHMSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.82
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 (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
CID 11081459
methyl (2E,4E)-2-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 134902146
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
ethyl (2Z,4E)-6,6-diethoxyhexa-2,4-dienoate
CID 89358092
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
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
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
ethyl (2E,4E,6E,8E)-10-(oxan-2-yloxy)deca-2,4,6,8-tetraenoate
CID 11483205
propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
CID 14214411
methyl (E)-6-(oxan-2-yloxy)hex-2-enoate
CID 14462366
ethyl [(Z)-4-(oxan-2-yloxy)but-2-enyl] carbonate
CID 134859271

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate (CID 12700314) is methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate is COC(=O)/C=C/C=C/COC1CCCCO1.
What is the InChIKey of methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate?
The InChIKey is UXALNPGTVWVCTN-WVORFHHMSA-N. The full InChI is InChI=1S/C12H18O4/c1-14-11(13)7-3-2-5-9-15-12-8-4-6-10-16-12/h2-3,5,7,12H,4,6,8-10H2,1H3/b5-2+,7-3+.
What are the key properties of methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate?
methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate has a molecular weight of 226.27 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoate is sourced from PubChem (CID 12700314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).