ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate

C21H36O2 — CID 144537416

IUPACethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(C(C)(C)CC/C=C(\C)C(C)(C)C)CC1
InChIInChI=1S/C21H36O2/c1-8-23-19(22)17-11-13-18(14-12-17)21(6,7)15-9-10-16(2)20(3,4)5/h10,13,17H,8-9,11-12,14-15H2,1-7H3/b16-10+
InChIKeyNNBBSYOGJXMDOY-MHWRWJLKSA-N
MW320.52 g/mol
LogP6.07
Rot. Bonds6

About ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate

ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 144537416) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate
PubChem CID144537416
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Nameethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(C(C)(C)CC/C=C(\C)C(C)(C)C)CC1
InChIInChI=1S/C21H36O2/c1-8-23-19(22)17-11-13-18(14-12-17)21(6,7)15-9-10-16(2)20(3,4)5/h10,13,17H,8-9,11-12,14-15H2,1-7H3/b16-10+
InChIKeyNNBBSYOGJXMDOY-MHWRWJLKSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

ethane;ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate
CID 144537415
4-[(E)-2,6,7-trimethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxamide
CID 144537427
5-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 138726218
ethyl (1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 175763412
[(4S)-4-ethoxycarbonylcyclohexen-1-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 100912076
(4-ethoxycarbonylcyclohexen-1-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 75493051
ethyl (1R)-4-(2-ethoxy-2-oxoethyl)cyclohex-3-ene-1-carboxylate
CID 97177704
diethyl 4-[(E)-6,7,7-trimethyloct-5-en-2-yl]cyclohex-4-ene-1,2-dicarboxylate
CID 139365035
ethyl (1R)-4-pyrimidin-2-ylcyclohex-3-ene-1-carboxylate
CID 129392349
ethyl 4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate;(1R)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid;(1S)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylic acid
CID 167672263
ethyl 1-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoyl]piperidine-4-carboxylate
CID 108914959
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylate
CID 88925503

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate (CID 144537416) is ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(C(C)(C)CC/C=C(\C)C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is NNBBSYOGJXMDOY-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H36O2/c1-8-23-19(22)17-11-13-18(14-12-17)21(6,7)15-9-10-16(2)20(3,4)5/h10,13,17H,8-9,11-12,14-15H2,1-7H3/b16-10+.
What are the key properties of ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate?
ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 320.52 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 144537416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).