[(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate

C29H36O6 — CID 57430933

IUPAC[(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate
SMILESC=C(C)CCC/C(C)=C/COC(=O)c1ccc(/C=C/c2ccc(OCOC)c(OCOC)c2)cc1
InChIInChI=1S/C29H36O6/c1-22(2)7-6-8-23(3)17-18-33-29(30)26-14-11-24(12-15-26)9-10-25-13-16-27(34-20-31-4)28(19-25)35-21-32-5/h9-17,19H,1,6-8,18,20-21H2,2-5H3/b10-9+,23-17+
InChIKeyWIBFSBJIVUBGTB-MUVRPNDMSA-N
MW480.60 g/mol
LogP6.67
Rot. Bonds15

About [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate

[(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate (PubChem CID 57430933) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate
PubChem CID57430933
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name[(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate
SMILESC=C(C)CCC/C(C)=C/COC(=O)c1ccc(/C=C/c2ccc(OCOC)c(OCOC)c2)cc1
InChIInChI=1S/C29H36O6/c1-22(2)7-6-8-23(3)17-18-33-29(30)26-14-11-24(12-15-26)9-10-25-13-16-27(34-20-31-4)28(19-25)35-21-32-5/h9-17,19H,1,6-8,18,20-21H2,2-5H3/b10-9+,23-17+
InChIKeyWIBFSBJIVUBGTB-MUVRPNDMSA-N
XLogP6.67
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 56.67
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
CID 91216222
2-[4-[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]phenyl]acetamide
CID 90856781
3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid
CID 142209148
1-methoxy-2-(methoxymethoxy)-4-[(E)-2-[4-[(E)-2-[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]benzene
CID 11730255
4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzenesulfonamide
CID 68976551
methyl (3Z,6E)-7-[3,4-bis(methoxymethoxy)phenyl]-2,5-dimethylidenehepta-3,6-dienoate
CID 142209177
methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 25066806
4-ethenyl-1,2-bis(methoxymethoxy)benzene
CID 57430947
1,2-bis(methoxymethoxy)-4-[(E)-prop-1-enyl]benzene
CID 58923294
(6E)-8-methoxy-2,6-dimethylocta-1,6-diene
CID 87447778
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 162213475
methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate
CID 68981232

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate (CID 57430933) is [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate is C=C(C)CCC/C(C)=C/COC(=O)c1ccc(/C=C/c2ccc(OCOC)c(OCOC)c2)cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate?
The InChIKey is WIBFSBJIVUBGTB-MUVRPNDMSA-N. The full InChI is InChI=1S/C29H36O6/c1-22(2)7-6-8-23(3)17-18-33-29(30)26-14-11-24(12-15-26)9-10-25-13-16-27(34-20-31-4)28(19-25)35-21-32-5/h9-17,19H,1,6-8,18,20-21H2,2-5H3/b10-9+,23-17+.
What are the key properties of [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate?
[(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate has a molecular weight of 480.60 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate is sourced from PubChem (CID 57430933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).