methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate

C25H37BrO4 — CID 16758923

IUPACmethyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate
SMILESCOC(=O)C/C=C/C(C)C(OCc1cccc(Br)c1)C(C)C(OC)C1CCCCC1
InChIInChI=1S/C25H37BrO4/c1-18(10-8-15-23(27)28-3)24(30-17-20-11-9-14-22(26)16-20)19(2)25(29-4)21-12-6-5-7-13-21/h8-11,14,16,18-19,21,24-25H,5-7,12-13,15,17H2,1-4H3/b10-8+
InChIKeyWLQAURNMRHIGBI-CSKARUKUSA-N
MW481.47 g/mol
LogP6.32
Rot. Bonds11

About methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate

methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate (PubChem CID 16758923) has the molecular formula C25H37BrO4 and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate
PubChem CID16758923
Molecular FormulaC25H37BrO4
Molecular Weight481.47 g/mol
Exact Mass480.19
IUPAC Namemethyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate
SMILESCOC(=O)C/C=C/C(C)C(OCc1cccc(Br)c1)C(C)C(OC)C1CCCCC1
InChIInChI=1S/C25H37BrO4/c1-18(10-8-15-23(27)28-3)24(30-17-20-11-9-14-22(26)16-20)19(2)25(29-4)21-12-6-5-7-13-21/h8-11,14,16,18-19,21,24-25H,5-7,12-13,15,17H2,1-4H3/b10-8+
InChIKeyWLQAURNMRHIGBI-CSKARUKUSA-N
XLogP6.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl (5R,6R)-6-cyclohexyl-6-methoxy-5-methylhex-3-enoate
CID 6636822
2-[(3-bromophenyl)methylamino]-N-cyclohexylpropanamide
CID 61401079
(2S)-2-[(3-bromophenyl)methoxy]propanoic acid
CID 104875834
2-[(3-bromophenyl)methoxy]propanoic acid
CID 82828681
(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine
CID 81388696
(1S)-N-[(3-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81387900
1-(3-bromophenyl)-3-propan-2-yloxypropan-2-one
CID 79566730
4-[(3-bromophenyl)methoxy]pentan-2-one
CID 82826907
methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate
CID 101078147
2-(3-bromophenyl)-1-cycloheptylethanol
CID 63519836
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
2-(3-bromophenyl)-N-cyclopentylacetamide
CID 62605138

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate?
The IUPAC name of methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate (CID 16758923) is methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate.
What is the SMILES notation for methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate?
The canonical SMILES for methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate is COC(=O)C/C=C/C(C)C(OCc1cccc(Br)c1)C(C)C(OC)C1CCCCC1.
What is the InChIKey of methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate?
The InChIKey is WLQAURNMRHIGBI-CSKARUKUSA-N. The full InChI is InChI=1S/C25H37BrO4/c1-18(10-8-15-23(27)28-3)24(30-17-20-11-9-14-22(26)16-20)19(2)25(29-4)21-12-6-5-7-13-21/h8-11,14,16,18-19,21,24-25H,5-7,12-13,15,17H2,1-4H3/b10-8+.
What are the key properties of methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate?
methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate has a molecular weight of 481.47 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate is sourced from PubChem (CID 16758923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).