1-tert-butyl-4-hept-4-yn-2-ylbenzene

C17H24 — CID 83928757

IUPAC1-tert-butyl-4-hept-4-yn-2-ylbenzene
SMILESCCC#CCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H24/c1-6-7-8-9-14(2)15-10-12-16(13-11-15)17(3,4)5/h10-14H,6,9H2,1-5H3
InChIKeyIPSFVGFIDHCISU-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.89
Rot. Bonds2

About 1-tert-butyl-4-hept-4-yn-2-ylbenzene

1-tert-butyl-4-hept-4-yn-2-ylbenzene (PubChem CID 83928757) has the molecular formula C17H24 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-tert-butyl-4-hept-4-yn-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-hept-4-yn-2-ylbenzene
PubChem CID83928757
Molecular FormulaC17H24
Molecular Weight228.38 g/mol
Exact Mass228.19
IUPAC Name1-tert-butyl-4-hept-4-yn-2-ylbenzene
SMILESCCC#CCC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H24/c1-6-7-8-9-14(2)15-10-12-16(13-11-15)17(3,4)5/h10-14H,6,9H2,1-5H3
InChIKeyIPSFVGFIDHCISU-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.89
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

4-hept-4-yn-2-ylphenol
CID 83930417
1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene
CID 24974883
3-(4-tert-butylphenyl)-N-propylbutan-1-amine
CID 81020319
2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane
CID 83928775
3-(4-tert-butylphenyl)-2-methylpentan-3-amine
CID 63408030
1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
CID 83921221
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
4-butan-2-yl-N-[1-(4-tert-butylphenyl)ethyl]benzenesulfonamide
CID 22772316
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
[1-(4-tert-butylphenyl)-2-phosphanylethyl]phosphane
CID 144560796
1-(4-tert-butylphenyl)propan-1-ol
CID 3279311

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-hept-4-yn-2-ylbenzene?
The IUPAC name of 1-tert-butyl-4-hept-4-yn-2-ylbenzene (CID 83928757) is 1-tert-butyl-4-hept-4-yn-2-ylbenzene.
What is the SMILES notation for 1-tert-butyl-4-hept-4-yn-2-ylbenzene?
The canonical SMILES for 1-tert-butyl-4-hept-4-yn-2-ylbenzene is CCC#CCC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-hept-4-yn-2-ylbenzene?
The InChIKey is IPSFVGFIDHCISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24/c1-6-7-8-9-14(2)15-10-12-16(13-11-15)17(3,4)5/h10-14H,6,9H2,1-5H3.
What are the key properties of 1-tert-butyl-4-hept-4-yn-2-ylbenzene?
1-tert-butyl-4-hept-4-yn-2-ylbenzene has a molecular weight of 228.38 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-hept-4-yn-2-ylbenzene is sourced from PubChem (CID 83928757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).