ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate

C19H28O6 — CID 101492834

IUPACethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](CCc1ccc(OCOC)cc1)OCOC
InChIInChI=1S/C19H28O6/c1-4-23-19(20)7-5-6-17(24-14-21-2)11-8-16-9-12-18(13-10-16)25-15-22-3/h5,7,9-10,12-13,17H,4,6,8,11,14-15H2,1-3H3/b7-5+/t17-/m1/s1
InChIKeyXDJDIYSVJAFIFD-QQOXCAACSA-N
MW352.43 g/mol
LogP3.10
Rot. Bonds13

About ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate

ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate (PubChem CID 101492834) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate
PubChem CID101492834
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Nameethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](CCc1ccc(OCOC)cc1)OCOC
InChIInChI=1S/C19H28O6/c1-4-23-19(20)7-5-6-17(24-14-21-2)11-8-16-9-12-18(13-10-16)25-15-22-3/h5,7,9-10,12-13,17H,4,6,8,11,14-15H2,1-3H3/b7-5+/t17-/m1/s1
InChIKeyXDJDIYSVJAFIFD-QQOXCAACSA-N
XLogP3.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S,6S)-6-(methoxymethoxy)-8-[4-(methoxymethoxy)phenyl]oct-1-en-4-ol
CID 101492836
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
CID 45101568
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
ethyl (E,5R)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-6,6-dimethylhept-2-enoate
CID 134944528
ethyl 3-[4-(methoxymethoxy)phenyl]-2-methylsulfanylpropanoate
CID 18692617
2-[4-(methoxymethoxy)phenyl]ethanol
CID 16638841
3-[4-(methoxymethoxy)phenyl]propyl acetate
CID 10490110
[4-(methoxymethoxy)phenyl]methanol
CID 11607984
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-phenylnon-2-enoate
CID 134835436
ethyl (E,5S,6S,7R)-6-hydroxy-8-[(4-methoxyphenyl)methoxy]-5,7-dimethyloct-2-enoate
CID 15449658

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate?
The IUPAC name of ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate (CID 101492834) is ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate is CCOC(=O)/C=C/C[C@H](CCc1ccc(OCOC)cc1)OCOC.
What is the InChIKey of ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate?
The InChIKey is XDJDIYSVJAFIFD-QQOXCAACSA-N. The full InChI is InChI=1S/C19H28O6/c1-4-23-19(20)7-5-6-17(24-14-21-2)11-8-16-9-12-18(13-10-16)25-15-22-3/h5,7,9-10,12-13,17H,4,6,8,11,14-15H2,1-3H3/b7-5+/t17-/m1/s1.
What are the key properties of ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate?
ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate has a molecular weight of 352.43 g/mol, XLogP of 3.10, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-(methoxymethoxy)-7-[4-(methoxymethoxy)phenyl]hept-2-enoate is sourced from PubChem (CID 101492834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).