trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate

C13H22O2 — CID 117094806

IUPACtrans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyVLGGPCDFFINQCD-QWRGUYRKSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds3

About trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate

trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate (PubChem CID 117094806) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
PubChem CID117094806
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nametrans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@@H](C)CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyVLGGPCDFFINQCD-QWRGUYRKSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The IUPAC name of trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate (CID 117094806) is trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate is C=CCOC(=O)[C@@H]1[C@@H](C)CCCC1(C)C.
What is the InChIKey of trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The InChIKey is VLGGPCDFFINQCD-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m0/s1.
What are the key properties of trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 117094806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).