6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol

C19H29BrO3 — CID 171077010

IUPAC6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol
SMILESCC(C)(CO)CCCC(OC1CCCCO1)c1cccc(Br)c1
InChIInChI=1S/C19H29BrO3/c1-19(2,14-21)11-6-9-17(15-7-5-8-16(20)13-15)23-18-10-3-4-12-22-18/h5,7-8,13,17-18,21H,3-4,6,9-12,14H2,1-2H3
InChIKeyZJJNACQNVWNMIQ-UHFFFAOYSA-N
MW385.34 g/mol
LogP5.22
Rot. Bonds8

About 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol

6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol (PubChem CID 171077010) has the molecular formula C19H29BrO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol.

Molecular Properties

Compound Name6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol
PubChem CID171077010
Molecular FormulaC19H29BrO3
Molecular Weight385.34 g/mol
Exact Mass384.13
IUPAC Name6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol
SMILESCC(C)(CO)CCCC(OC1CCCCO1)c1cccc(Br)c1
InChIInChI=1S/C19H29BrO3/c1-19(2,14-21)11-6-9-17(15-7-5-8-16(20)13-15)23-18-10-3-4-12-22-18/h5,7-8,13,17-18,21H,3-4,6,9-12,14H2,1-2H3
InChIKeyZJJNACQNVWNMIQ-UHFFFAOYSA-N
XLogP5.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.34
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol with MolForge

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Related Compounds

[6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexyl] methanesulfonate
CID 171076710
ethyl 3-[3-[6-hydroxy-5,5-dimethyl-1-(oxan-2-yloxy)hexyl]phenyl]prop-2-enoate
CID 171077180
6-(3-bromophenyl)-6-iodophosphanyloxy-2,2-dimethylhexan-1-ol
CID 171076676
7-bromo-7-(3-bromophenyl)-2,2-dimethylheptan-1-ol
CID 171079501
methyl (5R)-5-(oxan-2-yloxy)-5-phenylpentanoate
CID 135016792
ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate
CID 176798574
2-[(1R)-1-(3-chlorophenyl)ethoxy]oxane
CID 173259383
2-[2,2,13,13-tetramethyl-14-(oxan-2-yloxy)tetradecoxy]oxane;2,2,13,13-tetramethyltetradecane-1,6,9,14-tetrol
CID 159010066
(2S)-2-(4-ethynylphenyl)-2-(oxan-2-yloxy)ethanol
CID 118658427
3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 91360469
2-(3-bromophenoxy)oxane
CID 5067264
1-bromo-3-(2-bromo-1-cyclohexyloxyethyl)benzene
CID 63468801

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol?
The IUPAC name of 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol (CID 171077010) is 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol.
What is the SMILES notation for 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol?
The canonical SMILES for 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol is CC(C)(CO)CCCC(OC1CCCCO1)c1cccc(Br)c1.
What is the InChIKey of 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol?
The InChIKey is ZJJNACQNVWNMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO3/c1-19(2,14-21)11-6-9-17(15-7-5-8-16(20)13-15)23-18-10-3-4-12-22-18/h5,7-8,13,17-18,21H,3-4,6,9-12,14H2,1-2H3.
What are the key properties of 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol?
6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol has a molecular weight of 385.34 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-2,2-dimethyl-6-(oxan-2-yloxy)hexan-1-ol is sourced from PubChem (CID 171077010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).