ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate

C14H22O5 — CID 126530948

IUPACethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=CC(OC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22O5/c1-5-17-12(15)10-7-6-8-11(9-10)18-13(16)19-14(2,3)4/h6,8,10-11H,5,7,9H2,1-4H3
InChIKeyZFABPHOICSONLI-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.84
Rot. Bonds3

About ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate

ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate (PubChem CID 126530948) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate
PubChem CID126530948
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=CC(OC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22O5/c1-5-17-12(15)10-7-6-8-11(9-10)18-13(16)19-14(2,3)4/h6,8,10-11H,5,7,9H2,1-4H3
InChIKeyZFABPHOICSONLI-UHFFFAOYSA-N
XLogP2.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-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 5-hydroxycyclohex-3-ene-1-carboxylate
CID 72828488
methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 134872441
[(1S,4R)-4-ethoxycarbonyloxycyclopent-2-en-1-yl] ethyl carbonate
CID 10514412
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
2-O-cyclobut-2-en-1-yl 1-O-ethyl oxalate
CID 172730173
ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
CID 142951121
tert-butyl 2-[(2E)-6-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclooct-2-en-1-yl]acetate
CID 153277957
tert-butyl [(2E)-4-hydroxycyclooct-2-en-1-yl] carbonate
CID 118458845
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
diethyl 5-aminocyclohexane-1,3-dicarboxylate
CID 117273182
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate (CID 126530948) is ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=CC(OC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate?
The InChIKey is ZFABPHOICSONLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-17-12(15)10-7-6-8-11(9-10)18-13(16)19-14(2,3)4/h6,8,10-11H,5,7,9H2,1-4H3.
What are the key properties of ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate?
ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 126530948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).