ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate

C15H24O3 — CID 3019437

IUPACethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate
SMILESCCCC1CC(C)=CCC1(C(C)=O)C(=O)OCC
InChIInChI=1S/C15H24O3/c1-5-7-13-10-11(3)8-9-15(13,12(4)16)14(17)18-6-2/h8,13H,5-7,9-10H2,1-4H3
InChIKeyQYIMRQXWCAWAMM-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds5

About ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate

ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate (PubChem CID 3019437) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate
PubChem CID3019437
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate
SMILESCCCC1CC(C)=CCC1(C(C)=O)C(=O)OCC
InChIInChI=1S/C15H24O3/c1-5-7-13-10-11(3)8-9-15(13,12(4)16)14(17)18-6-2/h8,13H,5-7,9-10H2,1-4H3
InChIKeyQYIMRQXWCAWAMM-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-propylcyclopropane-1,1-dicarboxylate
CID 14811904
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
diethyl 2-methyl-3-[(Z)-(113C)prop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101120888
diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
CID 68664186
diethyl 4-methylcyclohept-3-ene-1,1-dicarboxylate
CID 13423304
ethyl (3aS,8aR)-1-acetyl-8a-hydroxy-6-methyl-3,4,7,8-tetrahydroazulene-3a-carboxylate
CID 101350692
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
diethyl 2-(bromomethyl)cyclopropane-1,1-dicarboxylate
CID 12740750
ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846319
(1-acetyl-4-methylcyclohex-3-en-1-yl)methyl N-propylcarbamate
CID 20535918
ethyl 1-acetyl-4-methoxy-2-(2,4,6-trimethylphenyl)cyclopentane-1-carboxylate
CID 67669720
diethyl 3-(1-cyclopropylideneethyl)cyclopent-3-ene-1,1-dicarboxylate
CID 101382043

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate (CID 3019437) is ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate is CCCC1CC(C)=CCC1(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate?
The InChIKey is QYIMRQXWCAWAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-7-13-10-11(3)8-9-15(13,12(4)16)14(17)18-6-2/h8,13H,5-7,9-10H2,1-4H3.
What are the key properties of ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate?
ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3019437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).