dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate

C12H18O5 — CID 121002086

IUPACdimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C#CCO)C(C)C
InChIInChI=1S/C12H18O5/c1-8(2)9(6-5-7-13)10(11(14)16-3)12(15)17-4/h8-10,13H,7H2,1-4H3
InChIKeyIKEFDVCZXZOKJY-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.22
Rot. Bonds4

About dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate

dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate (PubChem CID 121002086) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate
PubChem CID121002086
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C#CCO)C(C)C
InChIInChI=1S/C12H18O5/c1-8(2)9(6-5-7-13)10(11(14)16-3)12(15)17-4/h8-10,13H,7H2,1-4H3
InChIKeyIKEFDVCZXZOKJY-UHFFFAOYSA-N
XLogP0.22
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 ≤ 50.22
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

(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
CID 87816169
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
4-aminopent-2-yn-1-ol
CID 22024864
methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
methyl (2S,3S)-3-methyl-2-propan-2-ylpentanoate
CID 59686053
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
methyl 2-(hydroxymethyl)-5,6-dimethyl-4-oxoheptanoate
CID 58443544
dimethyl 2-[(1R)-2-methyl-1-(trimethylsilyloxyamino)propyl]propanedioate
CID 11460528
diethyl 2-hept-3-yn-2-ylpropanedioate
CID 71322767
methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate
CID 23399208

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate?
The IUPAC name of dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate (CID 121002086) is dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate is COC(=O)C(C(=O)OC)C(C#CCO)C(C)C.
What is the InChIKey of dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate?
The InChIKey is IKEFDVCZXZOKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(2)9(6-5-7-13)10(11(14)16-3)12(15)17-4/h8-10,13H,7H2,1-4H3.
What are the key properties of dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate?
dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate has a molecular weight of 242.27 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(6-hydroxy-2-methylhex-4-yn-3-yl)propanedioate is sourced from PubChem (CID 121002086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).