1-but-1-ynyl-4-ethyl-2-methylbenzene

C13H16 — CID 145401256

IUPAC1-but-1-ynyl-4-ethyl-2-methylbenzene
SMILESCCC#Cc1ccc(CC)cc1C
InChIInChI=1S/C13H16/c1-4-6-7-13-9-8-12(5-2)10-11(13)3/h8-10H,4-5H2,1-3H3
InChIKeyWRNAOOPYCHCNSW-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.32
Rot. Bonds1

About 1-but-1-ynyl-4-ethyl-2-methylbenzene

1-but-1-ynyl-4-ethyl-2-methylbenzene (PubChem CID 145401256) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-but-1-ynyl-4-ethyl-2-methylbenzene.

Molecular Properties

Compound Name1-but-1-ynyl-4-ethyl-2-methylbenzene
PubChem CID145401256
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-but-1-ynyl-4-ethyl-2-methylbenzene
SMILESCCC#Cc1ccc(CC)cc1C
InChIInChI=1S/C13H16/c1-4-6-7-13-9-8-12(5-2)10-11(13)3/h8-10H,4-5H2,1-3H3
InChIKeyWRNAOOPYCHCNSW-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.32
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-but-1-ynyl-2,4-dimethylbenzene
CID 145401226
2-(4-ethyl-2-methylphenyl)ethynyl thiohypoiodite
CID 176935229
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
CID 169484952
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
3-[4-[(4-ethylphenyl)methoxy]-2-methylphenyl]prop-2-yn-1-ol
CID 83137255
[4-(4-bromobut-1-ynyl)-3-methylphenyl]methanol
CID 170466013
2-but-1-ynyl-5-methylaniline
CID 145401242
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
4-ethyl-1,2-dimethylbenzene;1,4-xylene
CID 142969887
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
1-chloro-4-ethyl-2-methylbenzene;ethane
CID 142121320

Frequently Asked Questions

What is the IUPAC name of 1-but-1-ynyl-4-ethyl-2-methylbenzene?
The IUPAC name of 1-but-1-ynyl-4-ethyl-2-methylbenzene (CID 145401256) is 1-but-1-ynyl-4-ethyl-2-methylbenzene.
What is the SMILES notation for 1-but-1-ynyl-4-ethyl-2-methylbenzene?
The canonical SMILES for 1-but-1-ynyl-4-ethyl-2-methylbenzene is CCC#Cc1ccc(CC)cc1C.
What is the InChIKey of 1-but-1-ynyl-4-ethyl-2-methylbenzene?
The InChIKey is WRNAOOPYCHCNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-4-6-7-13-9-8-12(5-2)10-11(13)3/h8-10H,4-5H2,1-3H3.
What are the key properties of 1-but-1-ynyl-4-ethyl-2-methylbenzene?
1-but-1-ynyl-4-ethyl-2-methylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-ynyl-4-ethyl-2-methylbenzene is sourced from PubChem (CID 145401256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).