methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate

C12H18O2 — CID 134889372

IUPACmethyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](C=C1C)C2(C)C
InChIInChI=1S/C12H18O2/c1-7-5-9-10(12(9,2)3)6-8(7)11(13)14-4/h5,8-10H,6H2,1-4H3/t8-,9+,10-/m1/s1
InChIKeyMKRAYRIVLYAPEK-KXUCPTDWSA-N
MW194.27 g/mol
LogP2.40
Rot. Bonds1

About methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate

methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate (PubChem CID 134889372) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate
PubChem CID134889372
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](C=C1C)C2(C)C
InChIInChI=1S/C12H18O2/c1-7-5-9-10(12(9,2)3)6-8(7)11(13)14-4/h5,8-10H,6H2,1-4H3/t8-,9+,10-/m1/s1
InChIKeyMKRAYRIVLYAPEK-KXUCPTDWSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate?
The IUPAC name of methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate (CID 134889372) is methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate?
The canonical SMILES for methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate is COC(=O)[C@@H]1C[C@@H]2[C@H](C=C1C)C2(C)C.
What is the InChIKey of methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate?
The InChIKey is MKRAYRIVLYAPEK-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-5-9-10(12(9,2)3)6-8(7)11(13)14-4/h5,8-10H,6H2,1-4H3/t8-,9+,10-/m1/s1.
What are the key properties of methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate?
methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene-3-carboxylate is sourced from PubChem (CID 134889372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).