3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol

C21H33BrO3 — CID 16758918

IUPAC3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol
SMILESCOC(C1CCCCC1)C(C)C(OCc1cccc(Br)c1)C(C)CO
InChIInChI=1S/C21H33BrO3/c1-15(13-23)20(25-14-17-8-7-11-19(22)12-17)16(2)21(24-3)18-9-5-4-6-10-18/h7-8,11-12,15-16,18,20-21,23H,4-6,9-10,13-14H2,1-3H3
InChIKeyDMJFQFIGRLPWIE-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.19
Rot. Bonds9

About 3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol

3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol (PubChem CID 16758918) has the molecular formula C21H33BrO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol
PubChem CID16758918
Molecular FormulaC21H33BrO3
Molecular Weight413.40 g/mol
Exact Mass412.16
IUPAC Name3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol
SMILESCOC(C1CCCCC1)C(C)C(OCc1cccc(Br)c1)C(C)CO
InChIInChI=1S/C21H33BrO3/c1-15(13-23)20(25-14-17-8-7-11-19(22)12-17)16(2)21(24-3)18-9-5-4-6-10-18/h7-8,11-12,15-16,18,20-21,23H,4-6,9-10,13-14H2,1-3H3
InChIKeyDMJFQFIGRLPWIE-UHFFFAOYSA-N
XLogP5.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-heptyl-5-phenylmethoxypentane-1,3-diol
CID 46200964
(2R,3R)-2-octyl-5-phenylmethoxypentane-1,3-diol
CID 46229532
(R)-[(3R,5S,6S)-5-[(E)-non-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
CID 71817676
(2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58786146
methyl (E)-6-[(3-bromophenyl)methoxy]-8-cyclohexyl-8-methoxy-5,7-dimethyloct-3-enoate
CID 16758923
(E)-6-(2-bromophenyl)-6-methoxy-5-methylhex-3-en-1-ol
CID 16759081
1-(3-Bromophenyl)dodecan-1-ol
CID 10664927
4,6-Diethoxy-1,6-diphenyl-2-hexanol
CID 129807102
2,2-Dimethyl-3-(3-bromo-4-fluorobenzyloxy)propan-1-ol
CID 21281075
2-(3-Bromo-4-fluoro-phenyl)-tetrahydro-pyran-4-ol
CID 118432409
(5R,6S)-6-(2-bromophenyl)-6-methoxy-5-methylhex-3-en-1-ol
CID 49858527
(2R,3R,6S)-3-[(3-bromophenyl)methoxy]-2-(methoxymethyl)-6-phenyl-3,6-dihydro-2H-pyran
CID 49859124

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol?
The IUPAC name of 3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol (CID 16758918) is 3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol is COC(C1CCCCC1)C(C)C(OCc1cccc(Br)c1)C(C)CO.
What is the InChIKey of 3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol?
The InChIKey is DMJFQFIGRLPWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrO3/c1-15(13-23)20(25-14-17-8-7-11-19(22)12-17)16(2)21(24-3)18-9-5-4-6-10-18/h7-8,11-12,15-16,18,20-21,23H,4-6,9-10,13-14H2,1-3H3.
What are the key properties of 3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol?
3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol has a molecular weight of 413.40 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol is sourced from PubChem (CID 16758918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).