1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene

C17H18 — CID 142112192

IUPAC1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C#CC2=CCCC=C2)cc1
InChIInChI=1S/C17H18/c1-14(2)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15/h4,6-7,10-14H,3,5H2,1-2H3
InChIKeyQJTXAIBBEBXGQE-UHFFFAOYSA-N
MW222.33 g/mol
LogP4.44
Rot. Bonds1

About 1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene

1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene (PubChem CID 142112192) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene
PubChem CID142112192
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Name1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C#CC2=CCCC=C2)cc1
InChIInChI=1S/C17H18/c1-14(2)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15/h4,6-7,10-14H,3,5H2,1-2H3
InChIKeyQJTXAIBBEBXGQE-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.44
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-cyclohexa-1,5-dien-1-yl-4-propan-2-ylbenzene;ethane
CID 142540149
1-(2-cyclopropylethynyl)-4-propan-2-ylbenzene
CID 130055881
N-methyl-3-(4-propan-2-ylphenyl)prop-2-yn-1-amine
CID 114497839
2,3-dimethylbutane;ethane;1-propan-2-yl-4-prop-1-ynylbenzene
CID 144704481
trimethyl-[2-(4-propan-2-ylphenyl)ethynyl]silane
CID 23390603
6-(2-cyclohexa-1,5-dien-1-ylethynyl)-2-propyl-1,3-dihydroisoindol-1-ol;ethane
CID 143918493
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
CID 10495165
(4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone
CID 91278479
1-cyclohexa-1,5-dien-1-yloxy-3-propan-2-ylbenzene
CID 147337600
1-[2-(4-propan-2-ylphenyl)ethynyl]cyclohexan-1-ol
CID 45276566
1-(1-methylsulfanylethyl)-4-propan-2-ylbenzene
CID 154539866
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene (CID 142112192) is 1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene is CC(C)c1ccc(C#CC2=CCCC=C2)cc1.
What is the InChIKey of 1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene?
The InChIKey is QJTXAIBBEBXGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18/c1-14(2)17-12-10-16(11-13-17)9-8-15-6-4-3-5-7-15/h4,6-7,10-14H,3,5H2,1-2H3.
What are the key properties of 1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene?
1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene has a molecular weight of 222.33 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexa-1,5-dien-1-ylethynyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 142112192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).