[(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene

C26H34O2 — CID 160642303

IUPAC[(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene
SMILESCC(C)(C)C=C(OCc1ccccc1)/C(=C\C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C26H34O2/c1-25(2,3)17-23(27-19-21-13-9-7-10-14-21)24(18-26(4,5)6)28-20-22-15-11-8-12-16-22/h7-18H,19-20H2,1-6H3/b23-17+,24-18?
InChIKeyUQMLRLRDHNYBDE-AALPEOGESA-N
MW378.56 g/mol
LogP7.28
Rot. Bonds7

About [(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene

[(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene (PubChem CID 160642303) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is [(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene.

Molecular Properties

Compound Name[(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene
PubChem CID160642303
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name[(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene
SMILESCC(C)(C)C=C(OCc1ccccc1)/C(=C\C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C26H34O2/c1-25(2,3)17-23(27-19-21-13-9-7-10-14-21)24(18-26(4,5)6)28-20-22-15-11-8-12-16-22/h7-18H,19-20H2,1-6H3/b23-17+,24-18?
InChIKeyUQMLRLRDHNYBDE-AALPEOGESA-N
XLogP7.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-2-phenylmethoxypenta-1,3-dien-3-yl]oxymethylbenzene
CID 134286025
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
(Z)-2-phenylmethoxybut-2-enal
CID 155092165
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
2-[2-methyl-2-(phenylmethoxycarbonylamino)propylidene]propanedioic acid
CID 68666360
benzyl acetate
CID 8785
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
(E)-3-methyl-1-phenylmethoxybut-1-en-1-ol
CID 15837583
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene?
The IUPAC name of [(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene (CID 160642303) is [(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene.
What is the SMILES notation for [(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene?
The canonical SMILES for [(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene is CC(C)(C)C=C(OCc1ccccc1)/C(=C\C(C)(C)C)OCc1ccccc1.
What is the InChIKey of [(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene?
The InChIKey is UQMLRLRDHNYBDE-AALPEOGESA-N. The full InChI is InChI=1S/C26H34O2/c1-25(2,3)17-23(27-19-21-13-9-7-10-14-21)24(18-26(4,5)6)28-20-22-15-11-8-12-16-22/h7-18H,19-20H2,1-6H3/b23-17+,24-18?.
What are the key properties of [(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene?
[(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene has a molecular weight of 378.56 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene is sourced from PubChem (CID 160642303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).