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

C13H23BrO — CID 11380333

IUPAC(1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESC/C=C(/Br)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H23BrO/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
InChIKeyMAJLFFXZCBLQTJ-XEKYJEDASA-N
MW275.23 g/mol
LogP4.72
Rot. Bonds3

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

(1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 11380333) has the molecular formula C13H23BrO and a molecular weight of 275.23 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID11380333
Molecular FormulaC13H23BrO
Molecular Weight275.23 g/mol
Exact Mass274.09
IUPAC Name(1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESC/C=C(/Br)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H23BrO/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
InChIKeyMAJLFFXZCBLQTJ-XEKYJEDASA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
CID 71371222
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
(1S,2R,4R)-4-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-propan-2-ylcyclohexane
CID 142760387
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane (CID 11380333) is (1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane is C/C=C(/Br)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of (1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is MAJLFFXZCBLQTJ-XEKYJEDASA-N. The full InChI is InChI=1S/C13H23BrO/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-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 275.23 g/mol, XLogP of 4.72, 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-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 11380333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).