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

C13H23IO — CID 15438985

IUPAC(1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESC/C=C(/I)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H23IO/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h5,9-12H,6-8H2,1-4H3/b13-5-/t10-,11+,12-/m1/s1
InChIKeyMQAWSZXBKCJPNI-XEKYJEDASA-N
MW322.23 g/mol
LogP4.76
Rot. Bonds3

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

(1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 15438985) has the molecular formula C13H23IO and a molecular weight of 322.23 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID15438985
Molecular FormulaC13H23IO
Molecular Weight322.23 g/mol
Exact Mass322.08
IUPAC Name(1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESC/C=C(/I)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H23IO/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h5,9-12H,6-8H2,1-4H3/b13-5-/t10-,11+,12-/m1/s1
InChIKeyMQAWSZXBKCJPNI-XEKYJEDASA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.76
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)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane (CID 15438985) is (1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane is C/C=C(/I)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is MQAWSZXBKCJPNI-XEKYJEDASA-N. The full InChI is InChI=1S/C13H23IO/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h5,9-12H,6-8H2,1-4H3/b13-5-/t10-,11+,12-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(E)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 322.23 g/mol, XLogP of 4.76, 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)-1-iodoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 15438985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).