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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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).