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

C23H30O3 — CID 88604607

IUPACethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate
SMILESCCOC(=O)CCCc1ccc(C#CC=CC2=C(C)CCCC2(C)C)o1
InChIInChI=1S/C23H30O3/c1-5-25-22(24)14-8-12-20-16-15-19(26-20)11-6-7-13-21-18(2)10-9-17-23(21,3)4/h7,13,15-16H,5,8-10,12,14,17H2,1-4H3
InChIKeySOWHCAHTGYVZRY-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.60
Rot. Bonds6

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

ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate (PubChem CID 88604607) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate
PubChem CID88604607
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Nameethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate
SMILESCCOC(=O)CCCc1ccc(C#CC=CC2=C(C)CCCC2(C)C)o1
InChIInChI=1S/C23H30O3/c1-5-25-22(24)14-8-12-20-16-15-19(26-20)11-6-7-13-21-18(2)10-9-17-23(21,3)4/h7,13,15-16H,5,8-10,12,14,17H2,1-4H3
InChIKeySOWHCAHTGYVZRY-UHFFFAOYSA-N
XLogP5.60
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate with MolForge

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Related Compounds

ethyl 5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-carboxylate
CID 54140589
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
ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate
CID 22903963
(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid
CID 101179373
1-[6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]-3-pyridinyl]propan-1-ol
CID 54114112
[3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl] hexadecanoate
CID 72773164
ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739
ethyl 5-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]pyrimidine-2-carboxylate
CID 54362170
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716
[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenyl] tetradecanoate
CID 102027555
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] tetradecanoate
CID 10051544

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate (CID 88604607) is ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate is CCOC(=O)CCCc1ccc(C#CC=CC2=C(C)CCCC2(C)C)o1.
What is the InChIKey of ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate?
The InChIKey is SOWHCAHTGYVZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-5-25-22(24)14-8-12-20-16-15-19(26-20)11-6-7-13-21-18(2)10-9-17-23(21,3)4/h7,13,15-16H,5,8-10,12,14,17H2,1-4H3.
What are the key properties of ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate?
ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate has a molecular weight of 354.49 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]furan-2-yl]butanoate is sourced from PubChem (CID 88604607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).