1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene

C21H34O — CID 83942988

IUPAC1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene
SMILESCC/C=C\CC(CCC)c1cc(C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C21H34O/c1-8-10-11-13-17(12-9-2)18-14-16(3)15-19(20(18)22-7)21(4,5)6/h10-11,14-15,17H,8-9,12-13H2,1-7H3/b11-10-
InChIKeyAAIZXKDIBATYAJ-KHPPLWFESA-N
MW302.50 g/mol
LogP6.54
Rot. Bonds7

About 1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene

1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene (PubChem CID 83942988) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene.

Molecular Properties

Compound Name1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene
PubChem CID83942988
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene
SMILESCC/C=C\CC(CCC)c1cc(C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C21H34O/c1-8-10-11-13-17(12-9-2)18-14-16(3)15-19(20(18)22-7)21(4,5)6/h10-11,14-15,17H,8-9,12-13H2,1-7H3/b11-10-
InChIKeyAAIZXKDIBATYAJ-KHPPLWFESA-N
XLogP6.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.54
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

2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane
CID 83942992
3-(3-tert-butyl-2-methoxy-5-methylphenyl)butanal
CID 117374437
3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate
CID 112719633
1-amino-4-(3-tert-butyl-2-methoxy-5-methylphenyl)hexan-2-ol
CID 83943002
1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 82292256
1,4-dimethoxy-2-[(Z)-non-6-en-4-yl]benzene
CID 83938271
4-tert-butyl-2-[(Z)-non-6-en-4-yl]-1-propoxybenzene
CID 83935649
3-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-(methylamino)propan-1-ol
CID 112512927
4-amino-1-(3-tert-butyl-2-methoxy-5-methylphenyl)heptan-3-ol
CID 83943004
1,2,4,5-tetramethyl-3-[(Z)-non-6-en-4-yl]benzene
CID 83941472
2-methyl-1-[(Z)-non-6-en-4-yl]-4-phenoxybenzene
CID 83937295
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene?
The IUPAC name of 1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene (CID 83942988) is 1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene.
What is the SMILES notation for 1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene?
The canonical SMILES for 1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene is CC/C=C\CC(CCC)c1cc(C)cc(C(C)(C)C)c1OC.
What is the InChIKey of 1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene?
The InChIKey is AAIZXKDIBATYAJ-KHPPLWFESA-N. The full InChI is InChI=1S/C21H34O/c1-8-10-11-13-17(12-9-2)18-14-16(3)15-19(20(18)22-7)21(4,5)6/h10-11,14-15,17H,8-9,12-13H2,1-7H3/b11-10-.
What are the key properties of 1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene?
1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene has a molecular weight of 302.50 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene is sourced from PubChem (CID 83942988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).