ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate

C20H24O3 — CID 54140589

IUPACethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C#CC=CC2=C(C)CCCC2(C)C)o1
InChIInChI=1S/C20H24O3/c1-5-22-19(21)18-13-12-16(23-18)10-6-7-11-17-15(2)9-8-14-20(17,3)4/h7,11-13H,5,8-9,14H2,1-4H3
InChIKeyOAUXRUGCJAQINT-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.89
Rot. Bonds3

About ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate

ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate (PubChem CID 54140589) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate
PubChem CID54140589
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Nameethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C#CC=CC2=C(C)CCCC2(C)C)o1
InChIInChI=1S/C20H24O3/c1-5-22-19(21)18-13-12-16(23-18)10-6-7-11-17-15(2)9-8-14-20(17,3)4/h7,11-13H,5,8-9,14H2,1-4H3
InChIKeyOAUXRUGCJAQINT-UHFFFAOYSA-N
XLogP4.89
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate 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 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate
CID 88604607
ethyl 2-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophen-2-yl]acetate
CID 72742933
3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid
CID 88523105
(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid
CID 101179373
ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate
CID 15229191
ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate
CID 54362170
ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739
1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol
CID 54114112
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate
CID 15521341
methyl 4-[(E)-4-(2-methoxycarbonyl-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate
CID 59934915
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate (CID 54140589) is ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate is CCOC(=O)c1ccc(C#CC=CC2=C(C)CCCC2(C)C)o1.
What is the InChIKey of ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate?
The InChIKey is OAUXRUGCJAQINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-5-22-19(21)18-13-12-16(23-18)10-6-7-11-17-15(2)9-8-14-20(17,3)4/h7,11-13H,5,8-9,14H2,1-4H3.
What are the key properties of ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate?
ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate is sourced from PubChem (CID 54140589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).