methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate

C13H22O2 — CID 87083563

IUPACmethyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1[C@H](C)CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-10-6-5-9-13(2,3)11(10)7-8-12(14)15-4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+/t10-,11+/m1/s1
InChIKeyQJXZUPAAIGQVLQ-SFEFJYQLSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds2

About methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate

methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate (PubChem CID 87083563) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate
PubChem CID87083563
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1[C@H](C)CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-10-6-5-9-13(2,3)11(10)7-8-12(14)15-4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+/t10-,11+/m1/s1
InChIKeyQJXZUPAAIGQVLQ-SFEFJYQLSA-N
XLogP3.18
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 ≤ 53.18
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 methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate (CID 87083563) is methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate is COC(=O)/C=C/[C@H]1[C@H](C)CCCC1(C)C.
What is the InChIKey of methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate?
The InChIKey is QJXZUPAAIGQVLQ-SFEFJYQLSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-6-5-9-13(2,3)11(10)7-8-12(14)15-4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+/t10-,11+/m1/s1.
What are the key properties of methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate?
methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate is sourced from PubChem (CID 87083563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).