1-but-3-ynyl-2,3,4,5-tetramethylbenzene

C14H18 — CID 173045911

IUPAC1-but-3-ynyl-2,3,4,5-tetramethylbenzene
SMILESC#CCCc1cc(C)c(C)c(C)c1C
InChIInChI=1S/C14H18/c1-6-7-8-14-9-10(2)11(3)12(4)13(14)5/h1,9H,7-8H2,2-5H3
InChIKeyXZEOFMISNVGEHI-UHFFFAOYSA-N
MW186.30 g/mol
LogP3.49
Rot. Bonds2

About 1-but-3-ynyl-2,3,4,5-tetramethylbenzene

1-but-3-ynyl-2,3,4,5-tetramethylbenzene (PubChem CID 173045911) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is 1-but-3-ynyl-2,3,4,5-tetramethylbenzene.

Molecular Properties

Compound Name1-but-3-ynyl-2,3,4,5-tetramethylbenzene
PubChem CID173045911
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name1-but-3-ynyl-2,3,4,5-tetramethylbenzene
SMILESC#CCCc1cc(C)c(C)c(C)c1C
InChIInChI=1S/C14H18/c1-6-7-8-14-9-10(2)11(3)12(4)13(14)5/h1,9H,7-8H2,2-5H3
InChIKeyXZEOFMISNVGEHI-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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

1,2,3,4-tetramethyl-5-oct-7-ynylbenzene
CID 123413778
1,2,3,4-tetramethyl-5-[2-(2,3,4,5-tetramethylphenyl)ethyl]benzene
CID 19828908
1-hex-5-ynyl-2,3,5-trimethylbenzene
CID 91149664
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
1-but-3-enyl-2,3,4,5-tetramethylbenzene
CID 91804651
1,2,3-trimethyl-5-pent-4-ynylbenzene
CID 91517230
(2,3,4,5-tetramethylphenyl)methanethiol
CID 87824247
1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene
CID 83941962
1,2,3,4-tetramethyl-5-pent-4-enylbenzene
CID 91583906
2-bromo-1-but-3-ynyl-4-methylbenzene
CID 83924480
1,2,3-trimethyl-4-prop-2-ynylbenzene
CID 91806221
2-but-3-ynyl-1-methoxy-4-methylbenzene
CID 82363112

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-2,3,4,5-tetramethylbenzene?
The IUPAC name of 1-but-3-ynyl-2,3,4,5-tetramethylbenzene (CID 173045911) is 1-but-3-ynyl-2,3,4,5-tetramethylbenzene.
What is the SMILES notation for 1-but-3-ynyl-2,3,4,5-tetramethylbenzene?
The canonical SMILES for 1-but-3-ynyl-2,3,4,5-tetramethylbenzene is C#CCCc1cc(C)c(C)c(C)c1C.
What is the InChIKey of 1-but-3-ynyl-2,3,4,5-tetramethylbenzene?
The InChIKey is XZEOFMISNVGEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18/c1-6-7-8-14-9-10(2)11(3)12(4)13(14)5/h1,9H,7-8H2,2-5H3.
What are the key properties of 1-but-3-ynyl-2,3,4,5-tetramethylbenzene?
1-but-3-ynyl-2,3,4,5-tetramethylbenzene has a molecular weight of 186.30 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-2,3,4,5-tetramethylbenzene is sourced from PubChem (CID 173045911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).