1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene

C20H30O — CID 5383734

IUPAC1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
SMILESCC(C)=CCC/C(C)=C\COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30O/c1-16(2)8-7-9-17(3)14-15-21-19-12-10-18(11-13-19)20(4,5)6/h8,10-14H,7,9,15H2,1-6H3/b17-14-
InChIKeyZXKBKJVUNCINGX-VKAVYKQESA-N
MW286.46 g/mol
LogP6.06
Rot. Bonds6

About 1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene

1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene (PubChem CID 5383734) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
PubChem CID5383734
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
SMILESCC(C)=CCC/C(C)=C\COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30O/c1-16(2)8-7-9-17(3)14-15-21-19-12-10-18(11-13-19)20(4,5)6/h8,10-14H,7,9,15H2,1-6H3/b17-14-
InChIKeyZXKBKJVUNCINGX-VKAVYKQESA-N
XLogP6.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
2-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]phenazine
CID 129320347
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749372
ethyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749356
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748
N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide
CID 10431179
1,1-difluoro-2-[4-(3-methylbut-2-enoxy)phenyl]propan-2-ol
CID 167796019
1-[(E)-but-2-enoxy]-4-tert-butylbenzene
CID 59776904
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene?
The IUPAC name of 1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene (CID 5383734) is 1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene.
What is the SMILES notation for 1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene?
The canonical SMILES for 1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene is CC(C)=CCC/C(C)=C\COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene?
The InChIKey is ZXKBKJVUNCINGX-VKAVYKQESA-N. The full InChI is InChI=1S/C20H30O/c1-16(2)8-7-9-17(3)14-15-21-19-12-10-18(11-13-19)20(4,5)6/h8,10-14H,7,9,15H2,1-6H3/b17-14-.
What are the key properties of 1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene?
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene has a molecular weight of 286.46 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene is sourced from PubChem (CID 5383734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).