methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate

C14H22O4 — CID 15851876

IUPACmethyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/C(C)OC1CCCCO1
InChIInChI=1S/C14H22O4/c1-11(10-13(15)16-3)7-8-12(2)18-14-6-4-5-9-17-14/h7-8,10,12,14H,4-6,9H2,1-3H3/b8-7+,11-10+
InChIKeyWUSOHVGDGMZEKN-ZDVGBALWSA-N
MW254.33 g/mol
LogP2.59
Rot. Bonds5

About methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate

methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate (PubChem CID 15851876) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate
PubChem CID15851876
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate
SMILESCOC(=O)/C=C(C)/C=C/C(C)OC1CCCCO1
InChIInChI=1S/C14H22O4/c1-11(10-13(15)16-3)7-8-12(2)18-14-6-4-5-9-17-14/h7-8,10,12,14H,4-6,9H2,1-3H3/b8-7+,11-10+
InChIKeyWUSOHVGDGMZEKN-ZDVGBALWSA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.59
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

Aspergilsmin F
CID 156581971
Aspergilsmin G
CID 156581972
Methyl 2-ethyl-4-(oxan-2-yloxymethyl)-6-oxopyran-3-carboxylate
CID 10732689
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
methyl 4-methyl-3-[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]-2-pentenoate
CID 86690515
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
actinium;propan-2-yl 2-[(2R,6S)-2,6-di(phenyl)-1,3-dioxan-4-ylidene]acetate
CID 6610172
ethyl (E)-3-methyl-4-(oxan-2-yloxy)but-2-enoate
CID 11107104
(2E,5E,7E)-3-methyl-1-(oxan-2-yloxy)nona-2,5,7-trien-4-one
CID 10060672
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate (CID 15851876) is methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate is COC(=O)/C=C(C)/C=C/C(C)OC1CCCCO1.
What is the InChIKey of methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate?
The InChIKey is WUSOHVGDGMZEKN-ZDVGBALWSA-N. The full InChI is InChI=1S/C14H22O4/c1-11(10-13(15)16-3)7-8-12(2)18-14-6-4-5-9-17-14/h7-8,10,12,14H,4-6,9H2,1-3H3/b8-7+,11-10+.
What are the key properties of methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate?
methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate has a molecular weight of 254.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-3-methyl-6-(oxan-2-yloxy)hepta-2,4-dienoate is sourced from PubChem (CID 15851876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).