[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate

C12H20O2 — CID 130344595

IUPAC[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C12H20O2/c1-4-6-11(13)14-12-9(2)7-5-8-10(12)3/h4,6,9-10,12H,5,7-8H2,1-3H3/b6-4+/t9-,10+,12?
InChIKeyUSVMVLRXBUBBQX-HYDCZOKYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds2

About [(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate

[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate (PubChem CID 130344595) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate
PubChem CID130344595
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C12H20O2/c1-4-6-11(13)14-12-9(2)7-5-8-10(12)3/h4,6,9-10,12H,5,7-8H2,1-3H3/b6-4+/t9-,10+,12?
InChIKeyUSVMVLRXBUBBQX-HYDCZOKYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate?
The IUPAC name of [(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate (CID 130344595) is [(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate.
What is the SMILES notation for [(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate?
The canonical SMILES for [(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate is C/C=C/C(=O)OC1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of [(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate?
The InChIKey is USVMVLRXBUBBQX-HYDCZOKYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-11(13)14-12-9(2)7-5-8-10(12)3/h4,6,9-10,12H,5,7-8H2,1-3H3/b6-4+/t9-,10+,12?.
What are the key properties of [(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate?
[(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethylcyclohexyl] (E)-but-2-enoate is sourced from PubChem (CID 130344595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).