2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride

C11H13ClO — CID 91375491

IUPAC2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride
SMILESCCC1=CC=CC(CC(=O)Cl)=CC1
InChIInChI=1S/C11H13ClO/c1-2-9-4-3-5-10(7-6-9)8-11(12)13/h3-5,7H,2,6,8H2,1H3
InChIKeyMNGISFWADRBOQY-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.36
Rot. Bonds3

About 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride

2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride (PubChem CID 91375491) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride.

Molecular Properties

Compound Name2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride
PubChem CID91375491
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride
SMILESCCC1=CC=CC(CC(=O)Cl)=CC1
InChIInChI=1S/C11H13ClO/c1-2-9-4-3-5-10(7-6-9)8-11(12)13/h3-5,7H,2,6,8H2,1H3
InChIKeyMNGISFWADRBOQY-UHFFFAOYSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethylcyclopenta-1,3-diene
CID 528166
3-cyclohexyl-1-(4-ethylcyclohepta-1,4,6-trien-1-yl)propan-1-one
CID 126763734
bis(1-ethylcyclopenta-1,3-diene);ruthenium
CID 12730332
(1Z,3Z,6Z,8Z)-1-ethyl-8-methylcyclodeca-1,3,6,8-tetraene
CID 144855425
1-ethylcyclohepta-1,3,5-triene;methane
CID 145260552
ethane;1-ethylcyclohepta-1,3,5-triene
CID 142143578
2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetyl chloride
CID 18451570
1-ethylcyclopenta-1,3-diene;1H-pyrrole
CID 161342493
4-ethyl-N-methylcyclohepta-1,4,6-trien-1-amine;2-[(1-piperazin-1-ylethylideneamino)methyl]phenol
CID 143198686
(5Z)-1-ethyl-5-ethylidenecyclohexa-1,3-diene
CID 163488938
ethane;fluoromethane;1-methyl-5-propylcyclohepta-1,3,5-triene
CID 143345247
(4-ethylcyclopenta-1,4-dien-1-yl) propanoate
CID 137231071

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride?
The IUPAC name of 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride (CID 91375491) is 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride.
What is the SMILES notation for 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride?
The canonical SMILES for 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride is CCC1=CC=CC(CC(=O)Cl)=CC1.
What is the InChIKey of 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride?
The InChIKey is MNGISFWADRBOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-2-9-4-3-5-10(7-6-9)8-11(12)13/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride?
2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride has a molecular weight of 196.68 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohepta-1,4,6-trien-1-yl)acetyl chloride is sourced from PubChem (CID 91375491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).