1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene

C14H18 — CID 83922391

IUPAC1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H18/c1-5-6-11(2)8-14-9-12(3)7-13(4)10-14/h7,9-11H,8H2,1-4H3
InChIKeyNYTKVCTZPDUPIT-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.51
Rot. Bonds2

About 1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene

1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene (PubChem CID 83922391) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene
PubChem CID83922391
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H18/c1-5-6-11(2)8-14-9-12(3)7-13(4)10-14/h7,9-11H,8H2,1-4H3
InChIKeyNYTKVCTZPDUPIT-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene?
The IUPAC name of 1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene (CID 83922391) is 1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene.
What is the SMILES notation for 1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene?
The canonical SMILES for 1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene is CC#CC(C)Cc1cc(C)cc(C)c1.
What is the InChIKey of 1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene?
The InChIKey is NYTKVCTZPDUPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18/c1-5-6-11(2)8-14-9-12(3)7-13(4)10-14/h7,9-11H,8H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene?
1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene has a molecular weight of 186.30 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methylpent-3-ynyl)benzene is sourced from PubChem (CID 83922391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).