5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene

C16H22O — CID 83940127

IUPAC5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene
SMILESCC#CC(C)C(C)c1c(C)cc(OC)cc1C
InChIInChI=1S/C16H22O/c1-7-8-11(2)14(5)16-12(3)9-15(17-6)10-13(16)4/h9-11,14H,1-6H3
InChIKeyVISNPJBEHQMZOK-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.07
Rot. Bonds3

About 5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene

5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene (PubChem CID 83940127) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene.

Molecular Properties

Compound Name5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene
PubChem CID83940127
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene
SMILESCC#CC(C)C(C)c1c(C)cc(OC)cc1C
InChIInChI=1S/C16H22O/c1-7-8-11(2)14(5)16-12(3)9-15(17-6)10-13(16)4/h9-11,14H,1-6H3
InChIKeyVISNPJBEHQMZOK-UHFFFAOYSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-methyl-2-propan-2-ylphenol
CID 90394378
2-(1-hydroxyethyl)-5-methoxy-3-methylphenol
CID 178064841
2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene
CID 83940053
1-(4-methoxy-2,6-dimethylphenyl)-3-methylbutan-1-amine
CID 82048906
2-[bis(2,4-dimethoxy-6-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 91355849
5-methoxy-1,3-dimethyl-2-pent-4-en-2-ylbenzene
CID 83940128
1-(4-methoxy-2,6-dimethylphenyl)-2-(propan-2-ylamino)propan-1-ol
CID 82315867
1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol
CID 171872645
1,2,4-trichloro-3-(3-methylhex-4-yn-2-yl)benzene
CID 83925169
3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940097
1-(4-methoxy-2,6-dimethylphenyl)-2-(propan-2-ylamino)ethanol
CID 82315829
(4-methoxy-2,6-dimethylphenyl)boronic acid
CID 3716303

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene?
The IUPAC name of 5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene (CID 83940127) is 5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene.
What is the SMILES notation for 5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene?
The canonical SMILES for 5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene is CC#CC(C)C(C)c1c(C)cc(OC)cc1C.
What is the InChIKey of 5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene?
The InChIKey is VISNPJBEHQMZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-7-8-11(2)14(5)16-12(3)9-15(17-6)10-13(16)4/h9-11,14H,1-6H3.
What are the key properties of 5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene?
5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene has a molecular weight of 230.35 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3-dimethyl-2-(3-methylhex-4-yn-2-yl)benzene is sourced from PubChem (CID 83940127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).