tert-butyl 8-hydroxy-4-oxooct-2-ynoate

C12H18O4 — CID 102411611

IUPACtert-butyl 8-hydroxy-4-oxooct-2-ynoate
SMILESCC(C)(C)OC(=O)C#CC(=O)CCCCO
InChIInChI=1S/C12H18O4/c1-12(2,3)16-11(15)8-7-10(14)6-4-5-9-13/h13H,4-6,9H2,1-3H3
InChIKeyZARNSXPVVWKBLP-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.06
Rot. Bonds4

About tert-butyl 8-hydroxy-4-oxooct-2-ynoate

tert-butyl 8-hydroxy-4-oxooct-2-ynoate (PubChem CID 102411611) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is tert-butyl 8-hydroxy-4-oxooct-2-ynoate.

Molecular Properties

Compound Nametert-butyl 8-hydroxy-4-oxooct-2-ynoate
PubChem CID102411611
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nametert-butyl 8-hydroxy-4-oxooct-2-ynoate
SMILESCC(C)(C)OC(=O)C#CC(=O)CCCCO
InChIInChI=1S/C12H18O4/c1-12(2,3)16-11(15)8-7-10(14)6-4-5-9-13/h13H,4-6,9H2,1-3H3
InChIKeyZARNSXPVVWKBLP-UHFFFAOYSA-N
XLogP1.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl but-2-ynedioate
CID 545317
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CID 118542708
tert-butyl 4,4-dimethylpent-2-ynoate
CID 12840210
tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
tert-butyl N-(6-oxonon-7-ynyl)carbamate
CID 71375911
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
(Z)-9-hydroxy-1-methoxynon-1-en-3-yn-5-one
CID 13067694
tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
CID 87946722
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl 6-hydroxy-2,2-dimethylhexanoate
CID 121332916
tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
CID 75406863
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-hydroxy-4-oxooct-2-ynoate?
The IUPAC name of tert-butyl 8-hydroxy-4-oxooct-2-ynoate (CID 102411611) is tert-butyl 8-hydroxy-4-oxooct-2-ynoate.
What is the SMILES notation for tert-butyl 8-hydroxy-4-oxooct-2-ynoate?
The canonical SMILES for tert-butyl 8-hydroxy-4-oxooct-2-ynoate is CC(C)(C)OC(=O)C#CC(=O)CCCCO.
What is the InChIKey of tert-butyl 8-hydroxy-4-oxooct-2-ynoate?
The InChIKey is ZARNSXPVVWKBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2,3)16-11(15)8-7-10(14)6-4-5-9-13/h13H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 8-hydroxy-4-oxooct-2-ynoate?
tert-butyl 8-hydroxy-4-oxooct-2-ynoate has a molecular weight of 226.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-hydroxy-4-oxooct-2-ynoate is sourced from PubChem (CID 102411611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).