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

C12H18O2 — CID 130344598

IUPAC[(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1[C@H](C)CC=C[C@@H]1C
InChIInChI=1S/C12H18O2/c1-4-6-11(13)14-12-9(2)7-5-8-10(12)3/h4-7,9-10,12H,8H2,1-3H3/b6-4+/t9-,10+,12-/m0/s1
InChIKeyZCASNWRBRUYZQN-AMDMSWOKSA-N
MW194.27 g/mol
LogP2.71
Rot. Bonds2

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

[(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate (PubChem CID 130344598) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is [(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
PubChem CID130344598
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name[(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@@H]1[C@H](C)CC=C[C@@H]1C
InChIInChI=1S/C12H18O2/c1-4-6-11(13)14-12-9(2)7-5-8-10(12)3/h4-7,9-10,12H,8H2,1-3H3/b6-4+/t9-,10+,12-/m0/s1
InChIKeyZCASNWRBRUYZQN-AMDMSWOKSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.71
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate?
The IUPAC name of [(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate (CID 130344598) is [(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate.
What is the SMILES notation for [(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate?
The canonical SMILES for [(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@@H]1[C@H](C)CC=C[C@@H]1C.
What is the InChIKey of [(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate?
The InChIKey is ZCASNWRBRUYZQN-AMDMSWOKSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-11(13)14-12-9(2)7-5-8-10(12)3/h4-7,9-10,12H,8H2,1-3H3/b6-4+/t9-,10+,12-/m0/s1.
What are the key properties of [(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate?
[(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate has a molecular weight of 194.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R)-2,6-dimethylcyclohex-3-en-1-yl] (E)-but-2-enoate is sourced from PubChem (CID 130344598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).