methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate

C20H24O6 — CID 142209177

IUPACmethyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate
SMILESC=C(/C=C\C(=C)C(=O)OC)/C=C/c1ccc(OCOC)c(OCOC)c1
InChIInChI=1S/C20H24O6/c1-15(6-8-16(2)20(21)24-5)7-9-17-10-11-18(25-13-22-3)19(12-17)26-14-23-4/h6-12H,1-2,13-14H2,3-5H3/b8-6-,9-7+
InChIKeyARGMSPNVPIZWMF-MKKAVFGOSA-N
MW360.41 g/mol
LogP3.51
Rot. Bonds11

About methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate

methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate (PubChem CID 142209177) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate.

Molecular Properties

Compound Namemethyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate
PubChem CID142209177
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Namemethyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate
SMILESC=C(/C=C\C(=C)C(=O)OC)/C=C/c1ccc(OCOC)c(OCOC)c1
InChIInChI=1S/C20H24O6/c1-15(6-8-16(2)20(21)24-5)7-9-17-10-11-18(25-13-22-3)19(12-17)26-14-23-4/h6-12H,1-2,13-14H2,3-5H3/b8-6-,9-7+
InChIKeyARGMSPNVPIZWMF-MKKAVFGOSA-N
XLogP3.51
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
CID 91216222
1,2-bis(methoxymethoxy)-4-[(E)-prop-1-enyl]benzene
CID 58923294
4-ethenyl-1,2-bis(methoxymethoxy)benzene
CID 57430947
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
(1E,4E)-1,5-bis[3-fluoro-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
CID 24828740
1-[4-hydroxy-3-(methoxymethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67388142
2-[4-[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]phenyl]acetamide
CID 90856781
1-methoxy-2-(methoxymethoxy)-4-[(E)-2-[4-[(E)-2-[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]benzene
CID 11730255
1-[2-hydroxy-6-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 123861395
3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid
CID 142209148
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl] (E)-3-[3,4-bis(methoxymethoxy)phenyl]prop-2-enoate
CID 176849429

Frequently Asked Questions

What is the IUPAC name of methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate?
The IUPAC name of methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate (CID 142209177) is methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate.
What is the SMILES notation for methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate?
The canonical SMILES for methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate is C=C(/C=C\C(=C)C(=O)OC)/C=C/c1ccc(OCOC)c(OCOC)c1.
What is the InChIKey of methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate?
The InChIKey is ARGMSPNVPIZWMF-MKKAVFGOSA-N. The full InChI is InChI=1S/C20H24O6/c1-15(6-8-16(2)20(21)24-5)7-9-17-10-11-18(25-13-22-3)19(12-17)26-14-23-4/h6-12H,1-2,13-14H2,3-5H3/b8-6-,9-7+.
What are the key properties of methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate?
methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate has a molecular weight of 360.41 g/mol, XLogP of 3.51, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate is sourced from PubChem (CID 142209177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).