methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

C26H34O6 — CID 14636448

IUPACmethyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C\C=C\c1ccc2c(c1)OC(C)(C)C(OCC=C(C)C)CO2
InChIInChI=1S/C26H34O6/c1-18(2)13-14-30-24-17-31-22-12-11-20(15-23(22)32-26(24,4)5)10-8-9-19(3)21(16-28-6)25(27)29-7/h8-13,15-16,24H,14,17H2,1-7H3/b10-8+,19-9+,21-16+
InChIKeyCGBAOGDKJZIWTF-FBNXVDBVSA-N
MW442.55 g/mol
LogP5.25
Rot. Bonds8

About methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (PubChem CID 14636448) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
PubChem CID14636448
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Namemethyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)\C(C)=C\C=C\c1ccc2c(c1)OC(C)(C)C(OCC=C(C)C)CO2
InChIInChI=1S/C26H34O6/c1-18(2)13-14-30-24-17-31-22-12-11-20(15-23(22)32-26(24,4)5)10-8-9-19(3)21(16-28-6)25(27)29-7/h8-13,15-16,24H,14,17H2,1-7H3/b10-8+,19-9+,21-16+
InChIKeyCGBAOGDKJZIWTF-FBNXVDBVSA-N
XLogP5.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate with MolForge

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Related Compounds

(E)-3-[(3S)-4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]prop-2-enal
CID 11267064
methyl (2E,3Z,5E)-6-[(2S,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CID 10813685
methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6510108
methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CID 19934941
methyl (3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-3-methylhexa-3,5-dienoate
CID 101107734
methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6441226
methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
CID 139881325
methyl (E)-2-[2-[(E)-2-[(2R,4S)-5,5-dimethyl-2-(2-methylprop-1-enyl)spiro[1,3-dioxolane-4,3'-2H-1,4-benzodioxine]-6'-yl]ethenyl]phenyl]-3-methoxyprop-2-enoate
CID 10601195
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
2-[[5-(1,3-benzodioxol-5-yl)-2-methylpenta-2,4-dienoyl]amino]propanoic acid
CID 173211065
[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enyl] methyl carbonate
CID 101356088
(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid
CID 20776880

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The IUPAC name of methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (CID 14636448) is methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The canonical SMILES for methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is CO/C=C(C(=O)OC)\C(C)=C\C=C\c1ccc2c(c1)OC(C)(C)C(OCC=C(C)C)CO2.
What is the InChIKey of methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
The InChIKey is CGBAOGDKJZIWTF-FBNXVDBVSA-N. The full InChI is InChI=1S/C26H34O6/c1-18(2)13-14-30-24-17-31-22-12-11-20(15-23(22)32-26(24,4)5)10-8-9-19(3)21(16-28-6)25(27)29-7/h8-13,15-16,24H,14,17H2,1-7H3/b10-8+,19-9+,21-16+.
What are the key properties of methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate?
methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate has a molecular weight of 442.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E)-6-[4,4-dimethyl-3-(3-methylbut-2-enoxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is sourced from PubChem (CID 14636448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).