[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate

C13H18O2 — CID 101075390

IUPAC[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
SMILESC#CC(=O)OC[C@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H18O2/c1-4-12(14)15-8-9-5-6-10-7-11(9)13(10,2)3/h1,9-11H,5-8H2,2-3H3/t9-,10+,11+/m1/s1
InChIKeyWJRXSWCYFSETSP-VWYCJHECSA-N
MW206.28 g/mol
LogP2.24
Rot. Bonds2

About [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate

[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate (PubChem CID 101075390) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate.

Molecular Properties

Compound Name[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
PubChem CID101075390
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
SMILESC#CC(=O)OC[C@H]1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H18O2/c1-4-12(14)15-8-9-5-6-10-7-11(9)13(10,2)3/h1,9-11H,5-8H2,2-3H3/t9-,10+,11+/m1/s1
InChIKeyWJRXSWCYFSETSP-VWYCJHECSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate
CID 101025268
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate
CID 16732805
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
(1S,2S,5S)-6,6-dimethyl-2-(propan-2-yloxymethyl)bicyclo[3.1.1]heptane
CID 176736548
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
CID 134964412
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate
CID 15851152
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol;[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl sulfamate;sulfamoyl chloride
CID 161255273
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
CID 102248229
2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
3-(cyanoamino)-N-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]cyclobutane-1-carboxamide
CID 155622177

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate?
The IUPAC name of [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate (CID 101075390) is [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate.
What is the SMILES notation for [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate?
The canonical SMILES for [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate is C#CC(=O)OC[C@H]1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate?
The InChIKey is WJRXSWCYFSETSP-VWYCJHECSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-12(14)15-8-9-5-6-10-7-11(9)13(10,2)3/h1,9-11H,5-8H2,2-3H3/t9-,10+,11+/m1/s1.
What are the key properties of [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate?
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate has a molecular weight of 206.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl prop-2-ynoate is sourced from PubChem (CID 101075390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).