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

C16H29BrO — CID 15530587

IUPAC(1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)C/C=C(/Br)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H29BrO/c1-11(2)6-9-16(17)18-15-10-13(5)7-8-14(15)12(3)4/h9,11-15H,6-8,10H2,1-5H3/b16-9-/t13-,14+,15-/m1/s1
InChIKeyUOTBWPBVGCNTNR-DXMMMGMNSA-N
MW317.31 g/mol
LogP5.75
Rot. Bonds5

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

(1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 15530587) has the molecular formula C16H29BrO and a molecular weight of 317.31 g/mol. Its IUPAC name is (1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name(1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
PubChem CID15530587
Molecular FormulaC16H29BrO
Molecular Weight317.31 g/mol
Exact Mass316.14
IUPAC Name(1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
SMILESCC(C)C/C=C(/Br)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C16H29BrO/c1-11(2)6-9-16(17)18-15-10-13(5)7-8-14(15)12(3)4/h9,11-15H,6-8,10H2,1-5H3/b16-9-/t13-,14+,15-/m1/s1
InChIKeyUOTBWPBVGCNTNR-DXMMMGMNSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.31
LogP ≤ 55.75
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

(1S,2R,4R)-2-[(E)-1-bromoprop-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 11380333
(1S,2R,4R)-2-[(Z)-but-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 13808327
(1S,2R,4R)-2-[(E)-but-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 13808328
(1S,2R,4R)-2-[(1Z)-hexa-1,5-dienoxy]-4-methyl-1-propan-2-ylcyclohexane
CID 15449907
(1S,2R,4R)-2-but-1-enoxy-4-methyl-1-propan-2-ylcyclohexane
CID 134857961
(4aS,7R,8aR)-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-chromene
CID 134928005
4a,5,6,7,8,8a-hexahydro-4,7-dimethyl-4H-1-benzopyran
CID 15416292
4-Methyl-2-(2-methylbut-1-enoxy)-1-propan-2-ylcyclohexane
CID 140148299
2-(2-Ethylbut-1-enoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 140148320
(1S,2R,4R)-4-methyl-2-(5-methylhexa-1,5-dien-2-yloxy)-1-propan-2-ylcyclohexane
CID 145372734
trimethyl-[(E)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyprop-1-enyl]stannane
CID 14970163
(1R,2S,4R)-2-[(Z)-but-1-enoxy]-1-methyl-4-propan-2-ylcyclohexane
CID 102001438

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of (1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane (CID 15530587) is (1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for (1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for (1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane is CC(C)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-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is UOTBWPBVGCNTNR-DXMMMGMNSA-N. The full InChI is InChI=1S/C16H29BrO/c1-11(2)6-9-16(17)18-15-10-13(5)7-8-14(15)12(3)4/h9,11-15H,6-8,10H2,1-5H3/b16-9-/t13-,14+,15-/m1/s1.
What are the key properties of (1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane?
(1S,2R,4R)-2-[(E)-1-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 317.31 g/mol, XLogP of 5.75, 5 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-bromo-4-methylpent-1-enoxy]-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 15530587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).