[(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate

C13H20O2 — CID 130344599

IUPAC[(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1[C@@H](C)C=CCC1(C)C
InChIInChI=1S/C13H20O2/c1-5-7-11(14)15-12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3/b7-5+/t10-,12-/m0/s1
InChIKeyNIMOOIIITNEJCW-HMZXWZJTSA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds2

About [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate

[(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate (PubChem CID 130344599) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
PubChem CID130344599
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H]1[C@@H](C)C=CCC1(C)C
InChIInChI=1S/C13H20O2/c1-5-7-11(14)15-12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3/b7-5+/t10-,12-/m0/s1
InChIKeyNIMOOIIITNEJCW-HMZXWZJTSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate 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 [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate?
The IUPAC name of [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate (CID 130344599) is [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate.
What is the SMILES notation for [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate?
The canonical SMILES for [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H]1[C@@H](C)C=CCC1(C)C.
What is the InChIKey of [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate?
The InChIKey is NIMOOIIITNEJCW-HMZXWZJTSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-7-11(14)15-12-10(2)8-6-9-13(12,3)4/h5-8,10,12H,9H2,1-4H3/b7-5+/t10-,12-/m0/s1.
What are the key properties of [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate?
[(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate has a molecular weight of 208.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2,6,6-trimethylcyclohex-3-en-1-yl] (E)-but-2-enoate is sourced from PubChem (CID 130344599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).