(1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane

C12H21IO — CID 11066785

IUPAC(1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O/C=C/I
InChIInChI=1S/C12H21IO/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h6-7,9-12H,4-5,8H2,1-3H3/b7-6+/t10-,11+,12-/m1/s1
InChIKeyZIZVCINXCUZXFT-VQSFLMFPSA-N
MW308.20 g/mol
LogP4.37
Rot. Bonds3

About (1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane

(1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 11066785) has the molecular formula C12H21IO and a molecular weight of 308.20 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID11066785
Molecular FormulaC12H21IO
Molecular Weight308.20 g/mol
Exact Mass308.06
IUPAC Name(1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O/C=C/I
InChIInChI=1S/C12H21IO/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h6-7,9-12H,4-5,8H2,1-3H3/b7-6+/t10-,11+,12-/m1/s1
InChIKeyZIZVCINXCUZXFT-VQSFLMFPSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane (CID 11066785) is (1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O/C=C/I.
What is the InChIKey of (1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is ZIZVCINXCUZXFT-VQSFLMFPSA-N. The full InChI is InChI=1S/C12H21IO/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h6-7,9-12H,4-5,8H2,1-3H3/b7-6+/t10-,11+,12-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 308.20 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-[(E)-2-iodoethenoxy]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 11066785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).