4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene

C17H22O2 — CID 145208159

IUPAC4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene
SMILESC=C(C)/C=C(/OCC(=C)C)c1cc(OC)ccc1C
InChIInChI=1S/C17H22O2/c1-12(2)9-17(19-11-13(3)4)16-10-15(18-6)8-7-14(16)5/h7-10H,1,3,11H2,2,4-6H3/b17-9+
InChIKeyWFUGDXMRWMJURF-RQZCQDPDSA-N
MW258.36 g/mol
LogP4.51
Rot. Bonds6

About 4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene

4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene (PubChem CID 145208159) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene.

Molecular Properties

Compound Name4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene
PubChem CID145208159
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene
SMILESC=C(C)/C=C(/OCC(=C)C)c1cc(OC)ccc1C
InChIInChI=1S/C17H22O2/c1-12(2)9-17(19-11-13(3)4)16-10-15(18-6)8-7-14(16)5/h7-10H,1,3,11H2,2,4-6H3/b17-9+
InChIKeyWFUGDXMRWMJURF-RQZCQDPDSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-[(1E)-1-(5-methoxy-2-methylphenyl)-3-methylbuta-1,3-dienyl]hydroxylamine
CID 145208168
2-methoxy-1-(5-methoxy-2-methylphenyl)ethanone
CID 19880580
4-methoxy-2-methyl-1-prop-1-en-2-ylbenzene
CID 90442837
methyl (Z)-2-(2-amino-5-methoxyphenyl)-3-(2-methylprop-2-enoxy)but-2-enoate
CID 163670653
2-[(3Z)-hepta-1,3-dien-4-yl]-4-methoxy-1-methylbenzene
CID 89339234
5-methoxy-2-(2-methylprop-2-enoxy)benzoyl fluoride
CID 177477124
2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate
CID 125486354
3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
CID 135743351
1-iodo-4-methoxy-2-(2-methylprop-2-enoxy)benzene
CID 166445394
1-chloro-4-methoxy-2-[(Z)-1-prop-1-en-2-yloxyprop-1-enyl]benzene
CID 145351618
1-ethyl-4-methoxy-2-prop-1-en-2-ylbenzene
CID 70233927
ethene;4-methoxy-1,2-dimethylbenzene
CID 145003805

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene?
The IUPAC name of 4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene (CID 145208159) is 4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene.
What is the SMILES notation for 4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene?
The canonical SMILES for 4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene is C=C(C)/C=C(/OCC(=C)C)c1cc(OC)ccc1C.
What is the InChIKey of 4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene?
The InChIKey is WFUGDXMRWMJURF-RQZCQDPDSA-N. The full InChI is InChI=1S/C17H22O2/c1-12(2)9-17(19-11-13(3)4)16-10-15(18-6)8-7-14(16)5/h7-10H,1,3,11H2,2,4-6H3/b17-9+.
What are the key properties of 4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene?
4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene has a molecular weight of 258.36 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methyl-2-[(1E)-3-methyl-1-(2-methylprop-2-enoxy)buta-1,3-dienyl]benzene is sourced from PubChem (CID 145208159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).