1-ethyl-4-ethynylcyclohexa-1,3-diene

C10H12 — CID 163565857

IUPAC1-ethyl-4-ethynylcyclohexa-1,3-diene
SMILESC#CC1=CC=C(CC)CC1
InChIInChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h1,5,7H,4,6,8H2,2H3
InChIKeyFVCTYJLKIVGTJT-UHFFFAOYSA-N
MW132.21 g/mol
LogP2.68
Rot. Bonds1

About 1-ethyl-4-ethynylcyclohexa-1,3-diene

1-ethyl-4-ethynylcyclohexa-1,3-diene (PubChem CID 163565857) has the molecular formula C10H12 and a molecular weight of 132.21 g/mol. Its IUPAC name is 1-ethyl-4-ethynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethyl-4-ethynylcyclohexa-1,3-diene
PubChem CID163565857
Molecular FormulaC10H12
Molecular Weight132.21 g/mol
Exact Mass132.09
IUPAC Name1-ethyl-4-ethynylcyclohexa-1,3-diene
SMILESC#CC1=CC=C(CC)CC1
InChIInChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h1,5,7H,4,6,8H2,2H3
InChIKeyFVCTYJLKIVGTJT-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.21
LogP ≤ 52.68
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

(Z)-but-2-ene;1,4-diethylcyclohexa-1,3-diene
CID 143221988
1-but-3-yn-2-yl-4-ethylcyclohexa-1,3-diene
CID 170621382
2-(4-ethylcyclohexa-1,3-dien-1-yl)acetonitrile
CID 129089439
1-bromo-4-ethynylcyclohexa-1,3-diene
CID 145313146
(4-ethylcyclohexa-1,3-dien-1-yl)-(4-methylcyclohexa-1,3-dien-1-yl)diazene
CID 91539939
1-ethyl-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 89161594
1-(2-fluoroethynyl)-4-propylcyclohexa-1,3-diene
CID 143106967
1-ethyl-4-prop-1-en-2-ylcyclohexa-1,3-diene
CID 143168816
1-bromo-4-(4-ethylcyclohexa-1,3-dien-1-yl)benzene
CID 71068147
5-(4-ethylcyclohexa-1,3-dien-1-yl)hexan-2-ol
CID 142281390
1-methyl-4-[2-(4-methylcyclohexa-1,3-dien-1-yl)ethyl]cyclohexa-1,3-diene
CID 123323176
3-ethyl-7-propyl-1,2,5,6-tetrahydronaphthalene
CID 123379197

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-ethynylcyclohexa-1,3-diene?
The IUPAC name of 1-ethyl-4-ethynylcyclohexa-1,3-diene (CID 163565857) is 1-ethyl-4-ethynylcyclohexa-1,3-diene.
What is the SMILES notation for 1-ethyl-4-ethynylcyclohexa-1,3-diene?
The canonical SMILES for 1-ethyl-4-ethynylcyclohexa-1,3-diene is C#CC1=CC=C(CC)CC1.
What is the InChIKey of 1-ethyl-4-ethynylcyclohexa-1,3-diene?
The InChIKey is FVCTYJLKIVGTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h1,5,7H,4,6,8H2,2H3.
What are the key properties of 1-ethyl-4-ethynylcyclohexa-1,3-diene?
1-ethyl-4-ethynylcyclohexa-1,3-diene has a molecular weight of 132.21 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-ethynylcyclohexa-1,3-diene is sourced from PubChem (CID 163565857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).