1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene

C17H22O2 — CID 71740520

IUPAC1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene
SMILESC=C(C#CC(C)(C)C)COCc1ccc(OC)cc1
InChIInChI=1S/C17H22O2/c1-14(10-11-17(2,3)4)12-19-13-15-6-8-16(18-5)9-7-15/h6-9H,1,12-13H2,2-5H3
InChIKeyWADNLSXQKYIAJX-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.82
Rot. Bonds5

About 1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene

1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene (PubChem CID 71740520) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene
PubChem CID71740520
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene
SMILESC=C(C#CC(C)(C)C)COCc1ccc(OC)cc1
InChIInChI=1S/C17H22O2/c1-14(10-11-17(2,3)4)12-19-13-15-6-8-16(18-5)9-7-15/h6-9H,1,12-13H2,2-5H3
InChIKeyWADNLSXQKYIAJX-UHFFFAOYSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroprop-2-enoxymethyl)-4-methoxybenzene
CID 10798623
2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl selenocyanate
CID 102311689
1-(4,4-dimethylpent-2-ynyl)-4-methoxybenzene
CID 86076058
1-methoxy-4-[[4-(methoxymethoxy)-2-methylidenebutoxy]methyl]benzene
CID 89374249
2-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxymethyl]propane-1,3-diol
CID 15417178
5-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-3-yn-2-ol
CID 102289994
1-methoxy-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 11206354
(2S,3S)-4-[(4-methoxyphenyl)methoxy]-2-methyl-2-prop-1-en-2-ylbutane-1,3-diol
CID 11414824
1-[(2-methanidyl-2-methylpropoxy)methyl]-4-methoxybenzene;zinc;hydrobromide
CID 175502067
1-methoxy-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene
CID 135080500
(E)-4-[(4-methoxyphenyl)methoxy]-3-methylbut-2-enal
CID 101450016
N-tert-butyl-3-[(4-methoxyphenyl)methoxy]-2,2-dimethylpropan-1-amine
CID 79628757

Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene?
The IUPAC name of 1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene (CID 71740520) is 1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene?
The canonical SMILES for 1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene is C=C(C#CC(C)(C)C)COCc1ccc(OC)cc1.
What is the InChIKey of 1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene?
The InChIKey is WADNLSXQKYIAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-14(10-11-17(2,3)4)12-19-13-15-6-8-16(18-5)9-7-15/h6-9H,1,12-13H2,2-5H3.
What are the key properties of 1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene?
1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene has a molecular weight of 258.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyl-2-methylidenehex-3-ynoxy)methyl]-4-methoxybenzene is sourced from PubChem (CID 71740520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).