5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid

C12H15NO4 — CID 88550892

IUPAC5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid
SMILESC#CC(OC(=O)CCCC(=O)O)C(C)(C)C#N
InChIInChI=1S/C12H15NO4/c1-4-9(12(2,3)8-13)17-11(16)7-5-6-10(14)15/h1,9H,5-7H2,2-3H3,(H,14,15)
InChIKeyHXCDQKZHRJBPBX-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.34
Rot. Bonds6

About 5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid

5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid (PubChem CID 88550892) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid
PubChem CID88550892
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid
SMILESC#CC(OC(=O)CCCC(=O)O)C(C)(C)C#N
InChIInChI=1S/C12H15NO4/c1-4-9(12(2,3)8-13)17-11(16)7-5-6-10(14)15/h1,9H,5-7H2,2-3H3,(H,14,15)
InChIKeyHXCDQKZHRJBPBX-UHFFFAOYSA-N
XLogP1.34
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.34
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-(6-cyanohex-1-yn-3-yloxy)-4-oxobutanoic acid
CID 88616839
6-(4-cyanobutan-2-yloxy)-6-oxohexanoic acid
CID 88549618
5-O-(2-cyanopropan-2-yl) 1-O-prop-2-ynyl pentanedioate
CID 88550894
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
chloromethane;pentanedioic acid
CID 159659659
5-(3-cyanopropoxy)-5-oxopentanoic acid
CID 88550491
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
6-(1-methoxyethoxy)-6-oxohexanoic acid
CID 87368895
5-(6-methylhept-5-en-2-yloxy)-5-oxopentanoic acid
CID 86071401
acetamide;butane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 177324913
4-hex-5-yn-3-yloxy-4-oxobutanoic acid
CID 88616858

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid?
The IUPAC name of 5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid (CID 88550892) is 5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid?
The canonical SMILES for 5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid is C#CC(OC(=O)CCCC(=O)O)C(C)(C)C#N.
What is the InChIKey of 5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid?
The InChIKey is HXCDQKZHRJBPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-9(12(2,3)8-13)17-11(16)7-5-6-10(14)15/h1,9H,5-7H2,2-3H3,(H,14,15).
What are the key properties of 5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid?
5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-4-methylpent-1-yn-3-yl)oxy-5-oxopentanoic acid is sourced from PubChem (CID 88550892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).