tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate

C17H21BrO3 — CID 159432290

IUPACtert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate
SMILESC#CC(O)C(C)(CC(=O)OC(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C17H21BrO3/c1-6-14(19)17(5,11-15(20)21-16(2,3)4)12-8-7-9-13(18)10-12/h1,7-10,14,19H,11H2,2-5H3
InChIKeyLRDFAZNIVOZEQP-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate

tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate (PubChem CID 159432290) has the molecular formula C17H21BrO3 and a molecular weight of 353.26 g/mol. Its IUPAC name is tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate
PubChem CID159432290
Molecular FormulaC17H21BrO3
Molecular Weight353.26 g/mol
Exact Mass352.07
IUPAC Nametert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate
SMILESC#CC(O)C(C)(CC(=O)OC(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C17H21BrO3/c1-6-14(19)17(5,11-15(20)21-16(2,3)4)12-8-7-9-13(18)10-12/h1,7-10,14,19H,11H2,2-5H3
InChIKeyLRDFAZNIVOZEQP-UHFFFAOYSA-N
XLogP3.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
CID 66931490
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one
CID 171078696
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
CID 163600264
2-(3-bromophenyl)-2-methyloct-7-ynoic acid
CID 171079303
3-amino-3-(3-bromophenyl)butanoic acid;2,2,2-trifluoroacetic acid
CID 129071634
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
CID 66665702
tert-butyl N-[2-(3-bromophenyl)-1-(methoxyamino)propan-2-yl]carbamate
CID 87349015
[(4R)-4-(3-bromophenyl)-5-hydroxy-2,4-dimethylpentan-2-yl] carbamate
CID 174673615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate?
The IUPAC name of tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate (CID 159432290) is tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate.
What is the SMILES notation for tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate?
The canonical SMILES for tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate is C#CC(O)C(C)(CC(=O)OC(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate?
The InChIKey is LRDFAZNIVOZEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO3/c1-6-14(19)17(5,11-15(20)21-16(2,3)4)12-8-7-9-13(18)10-12/h1,7-10,14,19H,11H2,2-5H3.
What are the key properties of tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate?
tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate has a molecular weight of 353.26 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-bromophenyl)-4-hydroxy-3-methylhex-5-ynoate is sourced from PubChem (CID 159432290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).