(2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane

C16H24O — CID 134951166

IUPAC(2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane
SMILESC#C[C@@]1(C)O[C@@H]1C[C@@]1(C)C(=C)CC[C@@H]1C(C)C
InChIInChI=1S/C16H24O/c1-7-16(6)14(17-16)10-15(5)12(4)8-9-13(15)11(2)3/h1,11,13-14H,4,8-10H2,2-3,5-6H3/t13-,14-,15+,16-/m1/s1
InChIKeyHZUHFEUAJGUJBN-LVQVYYBASA-N
MW232.37 g/mol
LogP3.80
Rot. Bonds3

About (2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane

(2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane (PubChem CID 134951166) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane.

Molecular Properties

Compound Name(2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane
PubChem CID134951166
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane
SMILESC#C[C@@]1(C)O[C@@H]1C[C@@]1(C)C(=C)CC[C@@H]1C(C)C
InChIInChI=1S/C16H24O/c1-7-16(6)14(17-16)10-15(5)12(4)8-9-13(15)11(2)3/h1,11,13-14H,4,8-10H2,2-3,5-6H3/t13-,14-,15+,16-/m1/s1
InChIKeyHZUHFEUAJGUJBN-LVQVYYBASA-N
XLogP3.80
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane?
The IUPAC name of (2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane (CID 134951166) is (2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane.
What is the SMILES notation for (2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane?
The canonical SMILES for (2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane is C#C[C@@]1(C)O[C@@H]1C[C@@]1(C)C(=C)CC[C@@H]1C(C)C.
What is the InChIKey of (2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane?
The InChIKey is HZUHFEUAJGUJBN-LVQVYYBASA-N. The full InChI is InChI=1S/C16H24O/c1-7-16(6)14(17-16)10-15(5)12(4)8-9-13(15)11(2)3/h1,11,13-14H,4,8-10H2,2-3,5-6H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of (2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane?
(2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane has a molecular weight of 232.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-ethynyl-2-methyl-3-[[(1R,5R)-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]methyl]oxirane is sourced from PubChem (CID 134951166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).