1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol

C16H22O2 — CID 114190155

IUPAC1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol
SMILESCOc1ccc(CC(O)CC#CC(C)(C)C)cc1
InChIInChI=1S/C16H22O2/c1-16(2,3)11-5-6-14(17)12-13-7-9-15(18-4)10-8-13/h7-10,14,17H,6,12H2,1-4H3
InChIKeyGFMUYSXCCMXGTE-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.04
Rot. Bonds4

About 1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol

1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol (PubChem CID 114190155) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol
PubChem CID114190155
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol
SMILESCOc1ccc(CC(O)CC#CC(C)(C)C)cc1
InChIInChI=1S/C16H22O2/c1-16(2,3)11-5-6-14(17)12-13-7-9-15(18-4)10-8-13/h7-10,14,17H,6,12H2,1-4H3
InChIKeyGFMUYSXCCMXGTE-UHFFFAOYSA-N
XLogP3.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)non-4-yn-2-ol
CID 15536527
1-(4,4-dimethylpent-2-ynyl)-4-methoxybenzene
CID 86076058
1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
1-amino-3-(4-methoxyphenyl)propan-2-ol;hydrochloride
CID 67019748
1-(4-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62394123
(2S)-1-methoxy-3-(4-methoxyphenyl)propan-2-ol
CID 101107331
1-(4-methoxyphenyl)pentan-2-ol
CID 61375325
[(2S)-1,2,9-trihydroxy-10-(4-methoxyphenyl)dec-6-yn-5-yl] acetate
CID 142649466
1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375136
1-(4-methoxyphenyl)hexan-2-ol
CID 62608607
1-(4-methoxyphenyl)nonan-2-ol
CID 62608606
4-ethoxy-1-(4-methoxyphenyl)butan-2-ol
CID 62606919

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol?
The IUPAC name of 1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol (CID 114190155) is 1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol.
What is the SMILES notation for 1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol?
The canonical SMILES for 1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol is COc1ccc(CC(O)CC#CC(C)(C)C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol?
The InChIKey is GFMUYSXCCMXGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,3)11-5-6-14(17)12-13-7-9-15(18-4)10-8-13/h7-10,14,17H,6,12H2,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol?
1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol has a molecular weight of 246.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol is sourced from PubChem (CID 114190155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).