2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene

C16H22 — CID 83928049

IUPAC2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1ccc(C)cc1C
InChIInChI=1S/C16H22/c1-6-7-8-13(3)15(5)16-10-9-12(2)11-14(16)4/h9-11,13,15H,6H2,1-5H3
InChIKeyJWPCUVMKORXVTM-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.46
Rot. Bonds2

About 2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene

2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene (PubChem CID 83928049) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene.

Molecular Properties

Compound Name2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene
PubChem CID83928049
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene
SMILESCCC#CC(C)C(C)c1ccc(C)cc1C
InChIInChI=1S/C16H22/c1-6-7-8-13(3)15(5)16-10-9-12(2)11-14(16)4/h9-11,13,15H,6H2,1-5H3
InChIKeyJWPCUVMKORXVTM-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,4-dimethylphenyl)butan-2-yl]-2,4-dimethylbenzene;ethane
CID 91220313
3-(2,4-dimethylphenyl)-N,N-dimethylbutan-2-amine
CID 137390997
1-but-1-ynyl-2,4-dimethylbenzene
CID 145401226
(1R)-1-(2,4-dimethylphenyl)propan-1-amine
CID 7176017
1-heptan-4-yl-2,4-dimethylbenzene
CID 142336118
1,3,5-trimethyl-2-(2-methylhex-3-ynyl)benzene
CID 83928251
N-[1-(2,4-dimethylphenyl)ethyl]-4-ethylaniline
CID 43098508
1-(2,4-dimethylphenyl)-2-methoxy-3-methylbutan-1-ol
CID 116711931
4-(2,4-dimethylphenyl)pentan-2-amine
CID 64721851
1-(2,4-dimethylphenyl)-N-[1-(5-ethylthiophen-2-yl)ethyl]ethanamine
CID 61334358
N-[1-(2,4-dimethylphenyl)ethyl]-2-methylpentan-3-amine
CID 63449366
6-(2,4-dimethylphenyl)heptan-3-amine
CID 83927991

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene?
The IUPAC name of 2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene (CID 83928049) is 2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene.
What is the SMILES notation for 2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene?
The canonical SMILES for 2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene is CCC#CC(C)C(C)c1ccc(C)cc1C.
What is the InChIKey of 2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene?
The InChIKey is JWPCUVMKORXVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-6-7-8-13(3)15(5)16-10-9-12(2)11-14(16)4/h9-11,13,15H,6H2,1-5H3.
What are the key properties of 2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene?
2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene has a molecular weight of 214.35 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(3-methylhept-4-yn-2-yl)benzene is sourced from PubChem (CID 83928049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).