1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene

C12H16 — CID 170621382

IUPAC1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene
SMILESC#CC(C)C1=CC=C(CC)CC1
InChIInChI=1S/C12H16/c1-4-10(3)12-8-6-11(5-2)7-9-12/h1,6,8,10H,5,7,9H2,2-3H3
InChIKeySJSXEZUNCZMUFH-UHFFFAOYSA-N
MW160.26 g/mol
LogP3.31
Rot. Bonds2

About 1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene

1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene (PubChem CID 170621382) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene
PubChem CID170621382
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene
SMILESC#CC(C)C1=CC=C(CC)CC1
InChIInChI=1S/C12H16/c1-4-10(3)12-8-6-11(5-2)7-9-12/h1,6,8,10H,5,7,9H2,2-3H3
InChIKeySJSXEZUNCZMUFH-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.31
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-ethyl-4-ethynylcyclohexa-1,3-diene
CID 163565857
5-(4-ethylcyclohexa-1,3-dien-1-yl)hexan-2-ol
CID 142281390
(Z)-but-2-ene;1,4-diethylcyclohexa-1,3-diene
CID 143221988
2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile
CID 129089439
1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 89161594
1-ethyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
CID 143168816
(4-ethylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,3-dien-1-yl)diazene
CID 91539939
1-bromo-4-(4-ethylcyclohexa-1,3-dien-1-yl)benzene
CID 71068147
1-ethyl-4-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene
CID 142940805
1-methyl-4-pentan-2-ylcyclohexa-1,3-diene
CID 144780795
ethane;1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-propan-2-ylbenzene
CID 142940851
2,4,6-tris(but-3-yn-2-yl)pyridine
CID 57244188

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene?
The IUPAC name of 1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene (CID 170621382) is 1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene.
What is the SMILES notation for 1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene?
The canonical SMILES for 1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene is C#CC(C)C1=CC=C(CC)CC1.
What is the InChIKey of 1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene?
The InChIKey is SJSXEZUNCZMUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16/c1-4-10(3)12-8-6-11(5-2)7-9-12/h1,6,8,10H,5,7,9H2,2-3H3.
What are the key properties of 1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene?
1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene has a molecular weight of 160.26 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene is sourced from PubChem (CID 170621382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).