1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene

C17H24O — CID 83939358

IUPAC1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C17H24O/c1-7-8-9-12(2)10-16-13(3)11-17(18-6)15(5)14(16)4/h11-12H,7,10H2,1-6H3
InChIKeyFOQAKXDHQREEIR-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.21
Rot. Bonds3

About 1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene

1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene (PubChem CID 83939358) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene.

Molecular Properties

Compound Name1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene
PubChem CID83939358
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene
SMILESCCC#CC(C)Cc1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C17H24O/c1-7-8-9-12(2)10-16-13(3)11-17(18-6)15(5)14(16)4/h11-12H,7,10H2,1-6H3
InChIKeyFOQAKXDHQREEIR-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.21
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

1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene
CID 83928251
1-(4-methoxy-2,3,6-trimethylphenyl)propan-2-ol
CID 117114494
3-(4-methoxy-2,3,6-trimethylphenyl)-2-methylpropan-1-amine
CID 116924769
2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116851197
5-(4-methoxy-2,3,6-trimethylphenyl)-4-methylpentan-2-amine
CID 83939352
1-(3,4-dimethoxy-2,6-dimethylphenyl)propan-2-ol
CID 117322324
1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene
CID 83931656
2-methoxy-6-(2-methylhex-3-ynyl)phenol
CID 83930654
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116927391
N-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-N-methylethanamine
CID 115259506
1-N-[(4-methoxy-2,3,6-trimethylphenyl)methyl]propane-1,2-diamine
CID 115196603
N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
CID 115215127

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene?
The IUPAC name of 1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene (CID 83939358) is 1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene.
What is the SMILES notation for 1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene?
The canonical SMILES for 1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene is CCC#CC(C)Cc1c(C)cc(OC)c(C)c1C.
What is the InChIKey of 1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene?
The InChIKey is FOQAKXDHQREEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-7-8-9-12(2)10-16-13(3)11-17(18-6)15(5)14(16)4/h11-12H,7,10H2,1-6H3.
What are the key properties of 1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene?
1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene has a molecular weight of 244.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,3,5-trimethyl-4-(2-methylhex-3-ynyl)benzene is sourced from PubChem (CID 83939358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).