methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate

C18H24O4 — CID 102082424

IUPACmethyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate
SMILESCOC(=O)C1(C2C=CCCC2)C=CC2(CCCCC2)OC1=O
InChIInChI=1S/C18H24O4/c1-21-15(19)18(14-8-4-2-5-9-14)13-12-17(22-16(18)20)10-6-3-7-11-17/h4,8,12-14H,2-3,5-7,9-11H2,1H3
InChIKeyWXTSFRCDXQJDEV-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.32
Rot. Bonds2

About methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate

methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate (PubChem CID 102082424) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate
PubChem CID102082424
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate
SMILESCOC(=O)C1(C2C=CCCC2)C=CC2(CCCCC2)OC1=O
InChIInChI=1S/C18H24O4/c1-21-15(19)18(14-8-4-2-5-9-14)13-12-17(22-16(18)20)10-6-3-7-11-17/h4,8,12-14H,2-3,5-7,9-11H2,1H3
InChIKeyWXTSFRCDXQJDEV-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-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

1-cyclohex-2-en-1-ylcyclohexane-1-carboxylic acid
CID 114620507
methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 101008082
[(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 165430288
2-acetyl-2-cyclohex-2-en-1-ylcyclopentan-1-one
CID 86092713
methyl 1-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 94809325
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl 1-methylcyclooct-3-ene-1-carboxylate
CID 154053677
3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione
CID 89307429
methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 173468049
methyl 5-hydroxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123472721
(1S,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;(1S,4R,5S)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;methyl (2R,3S,4R)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate;methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 158915599
1-cyclohex-2-en-1-yl-3-methylcyclopentane-1-carboxylic acid
CID 114620879

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate?
The IUPAC name of methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate (CID 102082424) is methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate.
What is the SMILES notation for methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate?
The canonical SMILES for methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate is COC(=O)C1(C2C=CCCC2)C=CC2(CCCCC2)OC1=O.
What is the InChIKey of methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate?
The InChIKey is WXTSFRCDXQJDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-21-15(19)18(14-8-4-2-5-9-14)13-12-17(22-16(18)20)10-6-3-7-11-17/h4,8,12-14H,2-3,5-7,9-11H2,1H3.
What are the key properties of methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate?
methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohex-2-en-1-yl-2-oxo-1-oxaspiro[5.5]undec-4-ene-3-carboxylate is sourced from PubChem (CID 102082424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).