(1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane

C12H20 — CID 10535031

IUPAC(1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane
SMILESC#C[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C12H20/c1-5-11-8-10(4)6-7-12(11)9(2)3/h1,9-12H,6-8H2,2-4H3/t10-,11-,12+/m1/s1
InChIKeyXXWOLVVWZBJZHM-UTUOFQBUSA-N
MW164.29 g/mol
LogP3.33
Rot. Bonds1

About (1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 10535031) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane
PubChem CID10535031
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane
SMILESC#C[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C12H20/c1-5-11-8-10(4)6-7-12(11)9(2)3/h1,9-12H,6-8H2,2-4H3/t10-,11-,12+/m1/s1
InChIKeyXXWOLVVWZBJZHM-UTUOFQBUSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane (CID 10535031) is (1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane is C#C[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is XXWOLVVWZBJZHM-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H20/c1-5-11-8-10(4)6-7-12(11)9(2)3/h1,9-12H,6-8H2,2-4H3/t10-,11-,12+/m1/s1.
What are the key properties of (1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 164.29 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-ethynyl-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 10535031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).