benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate

C16H20O2 — CID 134979924

IUPACbenzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
SMILESC[C@H]1C=CC[C@H](C)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20O2/c1-12-7-6-8-13(2)15(12)16(17)18-11-14-9-4-3-5-10-14/h3-7,9-10,12-13,15H,8,11H2,1-2H3/t12-,13-,15-/m0/s1
InChIKeyWOXWLPOMGQUPEK-YDHLFZDLSA-N
MW244.33 g/mol
LogP3.58
Rot. Bonds3

About benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate

benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 134979924) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID134979924
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namebenzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate
SMILESC[C@H]1C=CC[C@H](C)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H20O2/c1-12-7-6-8-13(2)15(12)16(17)18-11-14-9-4-3-5-10-14/h3-7,9-10,12-13,15H,8,11H2,1-2H3/t12-,13-,15-/m0/s1
InChIKeyWOXWLPOMGQUPEK-YDHLFZDLSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl (1R,2S,6S)-2,6-dimethylcyclohex-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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate (CID 134979924) is benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate is C[C@H]1C=CC[C@H](C)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is WOXWLPOMGQUPEK-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H20O2/c1-12-7-6-8-13(2)15(12)16(17)18-11-14-9-4-3-5-10-14/h3-7,9-10,12-13,15H,8,11H2,1-2H3/t12-,13-,15-/m0/s1.
What are the key properties of benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate?
benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134979924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).