[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate

C13H22O2 — CID 688266

IUPAC[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3/t10-,11+/m1/s1
InChIKeyDABQKEQFLJIRHU-MNOVXSKESA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds2

About [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate

[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate (PubChem CID 688266) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate
PubChem CID688266
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3/t10-,11+/m1/s1
InChIKeyDABQKEQFLJIRHU-MNOVXSKESA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
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 [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate (CID 688266) is [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate?
The InChIKey is DABQKEQFLJIRHU-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3/t10-,11+/m1/s1.
What are the key properties of [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate?
[(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 688266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).