1-methyl-4-(2-methylpent-3-ynyl)benzene

C13H16 — CID 83930867

IUPAC1-methyl-4-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1ccc(C)cc1
InChIInChI=1S/C13H16/c1-4-5-12(3)10-13-8-6-11(2)7-9-13/h6-9,12H,10H2,1-3H3
InChIKeyGGCRLZZLXWOHGK-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.20
Rot. Bonds2

About 1-methyl-4-(2-methylpent-3-ynyl)benzene

1-methyl-4-(2-methylpent-3-ynyl)benzene (PubChem CID 83930867) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpent-3-ynyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-methylpent-3-ynyl)benzene
PubChem CID83930867
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-methyl-4-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1ccc(C)cc1
InChIInChI=1S/C13H16/c1-4-5-12(3)10-13-8-6-11(2)7-9-13/h6-9,12H,10H2,1-3H3
InChIKeyGGCRLZZLXWOHGK-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.20
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-dimethyl-5-(2-methylpent-3-ynyl)benzene
CID 83922391
2-bromo-1-ethyl-4-(2-methylpent-3-ynyl)benzene
CID 83921681
1,4-diethyl-2-(2-methylpent-3-ynyl)benzene
CID 83920969
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
1-(2,3-dimethylpentyl)-4-methylbenzene
CID 91405313
3-methyl-4-(4-methylphenyl)butan-2-amine
CID 60996372
(2R)-2-methyl-3-(4-methylphenyl)propan-1-ol
CID 59708463
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
formaldehyde;1-methyl-4-(2-methylbutyl)benzene
CID 143236225
4-methyl-3-[(4-methylphenyl)methyl]pentan-2-ol
CID 62916066
ethane;4-methyl-1-(4-methylphenyl)pentan-2-amine
CID 178163146
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylpent-3-ynyl)benzene?
The IUPAC name of 1-methyl-4-(2-methylpent-3-ynyl)benzene (CID 83930867) is 1-methyl-4-(2-methylpent-3-ynyl)benzene.
What is the SMILES notation for 1-methyl-4-(2-methylpent-3-ynyl)benzene?
The canonical SMILES for 1-methyl-4-(2-methylpent-3-ynyl)benzene is CC#CC(C)Cc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(2-methylpent-3-ynyl)benzene?
The InChIKey is GGCRLZZLXWOHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-4-5-12(3)10-13-8-6-11(2)7-9-13/h6-9,12H,10H2,1-3H3.
What are the key properties of 1-methyl-4-(2-methylpent-3-ynyl)benzene?
1-methyl-4-(2-methylpent-3-ynyl)benzene has a molecular weight of 172.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpent-3-ynyl)benzene is sourced from PubChem (CID 83930867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).