1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene

C53H72O4 — CID 145196278

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c1.C/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1.C/C=C/c1ccc(OCC=C(C)C)cc1
InChIInChI=1S/C20H28O2.C19H26O.C14H18O/c1-6-8-18-11-12-19(20(15-18)21-5)22-14-13-17(4)10-7-9-16(2)3;1-5-7-18-10-12-19(13-11-18)20-15-14-17(4)9-6-8-16(2)3;1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h6,8-9,11-13,15H,7,10,14H2,1-5H3;5,7-8,10-14H,6,9,15H2,1-4H3;4-10H,11H2,1-3H3/b8-6+,17-13+;7-5+,17-14+;5-4+
InChIKeyMWVMXZOTZVMLCQ-QZUQKBTGSA-N
MW773.16 g/mol
LogP15.66
Rot. Bonds19

About 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene

1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene (PubChem CID 145196278) has the molecular formula C53H72O4 and a molecular weight of 773.16 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
PubChem CID145196278
Molecular FormulaC53H72O4
Molecular Weight773.16 g/mol
Exact Mass772.54
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c1.C/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1.C/C=C/c1ccc(OCC=C(C)C)cc1
InChIInChI=1S/C20H28O2.C19H26O.C14H18O/c1-6-8-18-11-12-19(20(15-18)21-5)22-14-13-17(4)10-7-9-16(2)3;1-5-7-18-10-12-19(13-11-18)20-15-14-17(4)9-6-8-16(2)3;1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h6,8-9,11-13,15H,7,10,14H2,1-5H3;5,7-8,10-14H,6,9,15H2,1-4H3;4-10H,11H2,1-3H3/b8-6+,17-13+;7-5+,17-14+;5-4+
InChIKeyMWVMXZOTZVMLCQ-QZUQKBTGSA-N
XLogP15.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.16
LogP ≤ 515.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene with MolForge

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Related Compounds

(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
CID 161410102
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155567239
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 139593953
(4-ethoxyphenyl) 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 18284889
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 139593936
2-methoxy-1-(methoxymethoxy)-4-(3-methylbut-2-enoxy)benzene
CID 11207483
(4-acetylphenyl) 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8763804
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
3-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 163079433

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene (CID 145196278) is 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene is C/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c1.C/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1.C/C=C/c1ccc(OCC=C(C)C)cc1.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene?
The InChIKey is MWVMXZOTZVMLCQ-QZUQKBTGSA-N. The full InChI is InChI=1S/C20H28O2.C19H26O.C14H18O/c1-6-8-18-11-12-19(20(15-18)21-5)22-14-13-17(4)10-7-9-16(2)3;1-5-7-18-10-12-19(13-11-18)20-15-14-17(4)9-6-8-16(2)3;1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h6,8-9,11-13,15H,7,10,14H2,1-5H3;5,7-8,10-14H,6,9,15H2,1-4H3;4-10H,11H2,1-3H3/b8-6+,17-13+;7-5+,17-14+;5-4+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene?
1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene has a molecular weight of 773.16 g/mol, XLogP of 15.66, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene;1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-prop-1-enyl]benzene;1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 145196278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).