ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate

C20H33ClO2 — CID 54312349

IUPACethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate
SMILESCCOC(=O)C=C1C=C(CC(CC)CCCC(Cl)(CC)CC)C1
InChIInChI=1S/C20H33ClO2/c1-5-16(10-9-11-20(21,6-2)7-3)12-17-13-18(14-17)15-19(22)23-8-4/h13,15-16H,5-12,14H2,1-4H3
InChIKeySLTUYQGTDIGVOE-UHFFFAOYSA-N
MW340.94 g/mol
LogP6.19
Rot. Bonds11

About ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate

ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate (PubChem CID 54312349) has the molecular formula C20H33ClO2 and a molecular weight of 340.94 g/mol. Its IUPAC name is ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate
PubChem CID54312349
Molecular FormulaC20H33ClO2
Molecular Weight340.94 g/mol
Exact Mass340.22
IUPAC Nameethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate
SMILESCCOC(=O)C=C1C=C(CC(CC)CCCC(Cl)(CC)CC)C1
InChIInChI=1S/C20H33ClO2/c1-5-16(10-9-11-20(21,6-2)7-3)12-17-13-18(14-17)15-19(22)23-8-4/h13,15-16H,5-12,14H2,1-4H3
InChIKeySLTUYQGTDIGVOE-UHFFFAOYSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.94
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate 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

ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylheptyl)cyclopent-2-en-1-ylidene]acetate
CID 21399069
ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate
CID 21399113
ethyl (2E)-2-[3-(2,5,6-trimethylhept-5-enyl)cyclohex-2-en-1-ylidene]acetate
CID 21399180
ethyl (2E)-2-[3-[(E)-2,5-dimethylhept-4-enyl]cyclopent-2-en-1-ylidene]acetate
CID 21399089
ethyl (2Z)-2-cyclopent-2-en-1-ylideneacetate
CID 100915325
ethyl (2E)-2-cyclohex-2-en-1-ylideneacetate
CID 11513807
ethyl 5-ethylheptanoate
CID 57319942
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[3-(dimethylamino)cyclohex-2-en-1-ylidene]acetate
CID 83854803
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
CID 23000922
ethyl (2E)-2-[(4S)-4-hydroxycyclopent-2-en-1-ylidene]acetate
CID 177404190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate?
The IUPAC name of ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate (CID 54312349) is ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate is CCOC(=O)C=C1C=C(CC(CC)CCCC(Cl)(CC)CC)C1.
What is the InChIKey of ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate?
The InChIKey is SLTUYQGTDIGVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClO2/c1-5-16(10-9-11-20(21,6-2)7-3)12-17-13-18(14-17)15-19(22)23-8-4/h13,15-16H,5-12,14H2,1-4H3.
What are the key properties of ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate?
ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate has a molecular weight of 340.94 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(6-chloro-2,6-diethyloctyl)cyclobut-2-en-1-ylidene]acetate is sourced from PubChem (CID 54312349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).