dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate

C12H18O5 — CID 121001333

IUPACdimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate
SMILESCOC(=O)C(CCC#CC(C)(C)O)C(=O)OC
InChIInChI=1S/C12H18O5/c1-12(2,15)8-6-5-7-9(10(13)16-3)11(14)17-4/h9,15H,5,7H2,1-4H3
InChIKeyYBKDCHUKTSXUEL-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.50
Rot. Bonds4

About dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate

dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate (PubChem CID 121001333) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate
PubChem CID121001333
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate
SMILESCOC(=O)C(CCC#CC(C)(C)O)C(=O)OC
InChIInChI=1S/C12H18O5/c1-12(2,15)8-6-5-7-9(10(13)16-3)11(14)17-4/h9,15H,5,7H2,1-4H3
InChIKeyYBKDCHUKTSXUEL-UHFFFAOYSA-N
XLogP0.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
2-methylhept-3-yn-2-ol
CID 566135
dimethyl 2-(3-methoxy-3-methylbutyl)propanedioate
CID 103023222
dimethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethyl]propanedioate
CID 103972473
3-O-tert-butyl 1-O-methyl 2-(3-amino-3-hydroxypropyl)propanedioate
CID 174531674
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate
CID 114497667
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
CID 129387790
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
CID 139808891
diethyl 2-hex-3-ynylpropanedioate
CID 57494783

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate?
The IUPAC name of dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate (CID 121001333) is dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate is COC(=O)C(CCC#CC(C)(C)O)C(=O)OC.
What is the InChIKey of dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate?
The InChIKey is YBKDCHUKTSXUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2,15)8-6-5-7-9(10(13)16-3)11(14)17-4/h9,15H,5,7H2,1-4H3.
What are the key properties of dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate?
dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate has a molecular weight of 242.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-hydroxy-5-methylhex-3-ynyl)propanedioate is sourced from PubChem (CID 121001333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).