tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate

C16H20O4 — CID 134947165

IUPACtert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate
SMILESC#CC[C@](O)(C(=O)OC(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C16H20O4/c1-6-11-16(18,14(17)20-15(2,3)4)12-7-9-13(19-5)10-8-12/h1,7-10,18H,11H2,2-5H3/t16-/m1/s1
InChIKeyMOEDCBMSZRRYOX-MRXNPFEDSA-N
MW276.33 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate

tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate (PubChem CID 134947165) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate
PubChem CID134947165
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nametert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate
SMILESC#CC[C@](O)(C(=O)OC(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C16H20O4/c1-6-11-16(18,14(17)20-15(2,3)4)12-7-9-13(19-5)10-8-12/h1,7-10,18H,11H2,2-5H3/t16-/m1/s1
InChIKeyMOEDCBMSZRRYOX-MRXNPFEDSA-N
XLogP2.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol
CID 139260557
3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 66921479
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
(3S)-3-hydroxy-3-(4-methoxyphenyl)butanal
CID 97030756
methyl 3-amino-3-(4-methoxyphenyl)butanoate
CID 79848680
methyl 2-(4-methoxyphenyl)-2-(prop-2-ynylamino)butanoate
CID 62365811
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate
CID 10070458
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
tert-butyl 2-hydroxy-2-(3-methoxyphenyl)-3-oxobutanoate
CID 122212187
2-(4-methoxyphenyl)propan-2-yl 2,2-dimethylbutanoate
CID 20813224

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate?
The IUPAC name of tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate (CID 134947165) is tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate.
What is the SMILES notation for tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate?
The canonical SMILES for tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate is C#CC[C@](O)(C(=O)OC(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate?
The InChIKey is MOEDCBMSZRRYOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20O4/c1-6-11-16(18,14(17)20-15(2,3)4)12-7-9-13(19-5)10-8-12/h1,7-10,18H,11H2,2-5H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate?
tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate has a molecular weight of 276.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-hydroxy-2-(4-methoxyphenyl)pent-4-ynoate is sourced from PubChem (CID 134947165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).