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

C12H19IO — CID 134987797

IUPAC(1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC#CI
InChIInChI=1S/C12H19IO/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-12H,4-5,8H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyPPJHTSXKRQLIDR-TUAOUCFPSA-N
MW306.19 g/mol
LogP3.82
Rot. Bonds2

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

(1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 134987797) has the molecular formula C12H19IO and a molecular weight of 306.19 g/mol. Its IUPAC name is (1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane
PubChem CID134987797
Molecular FormulaC12H19IO
Molecular Weight306.19 g/mol
Exact Mass306.05
IUPAC Name(1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC#CI
InChIInChI=1S/C12H19IO/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-12H,4-5,8H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyPPJHTSXKRQLIDR-TUAOUCFPSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane (CID 134987797) is (1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC#CI.
What is the InChIKey of (1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is PPJHTSXKRQLIDR-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H19IO/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-12H,4-5,8H2,1-3H3/t10-,11+,12-/m0/s1.
What are the key properties of (1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane?
(1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 306.19 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-(2-iodoethynoxy)-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 134987797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).