4-hex-5-yn-3-yloxy-4-oxobutanoic acid

C10H14O4 — CID 88616858

IUPAC4-hex-5-yn-3-yloxy-4-oxobutanoic acid
SMILESC#CCC(CC)OC(=O)CCC(=O)O
InChIInChI=1S/C10H14O4/c1-3-5-8(4-2)14-10(13)7-6-9(11)12/h1,8H,4-7H2,2H3,(H,11,12)
InChIKeyARAUOAIRHYDHIA-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds6

About 4-hex-5-yn-3-yloxy-4-oxobutanoic acid

4-hex-5-yn-3-yloxy-4-oxobutanoic acid (PubChem CID 88616858) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-hex-5-yn-3-yloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-hex-5-yn-3-yloxy-4-oxobutanoic acid
PubChem CID88616858
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-hex-5-yn-3-yloxy-4-oxobutanoic acid
SMILESC#CCC(CC)OC(=O)CCC(=O)O
InChIInChI=1S/C10H14O4/c1-3-5-8(4-2)14-10(13)7-6-9(11)12/h1,8H,4-7H2,2H3,(H,11,12)
InChIKeyARAUOAIRHYDHIA-UHFFFAOYSA-N
XLogP1.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
CID 21454696
4-(1-chloroethoxy)-4-oxobutanoic acid
CID 89397010
5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
CID 87640198
4-hexanoyloxyhexanoic acid
CID 91375951
5-propanoyloxyheptanoic acid
CID 122451492
13-tetradecanoyloxypentadecanoic acid
CID 133048378
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
5-icosanoyloxyheptanoic acid
CID 138303172
15-octadecanoyloxyheptadecanoic acid
CID 133049342

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-yn-3-yloxy-4-oxobutanoic acid?
The IUPAC name of 4-hex-5-yn-3-yloxy-4-oxobutanoic acid (CID 88616858) is 4-hex-5-yn-3-yloxy-4-oxobutanoic acid.
What is the SMILES notation for 4-hex-5-yn-3-yloxy-4-oxobutanoic acid?
The canonical SMILES for 4-hex-5-yn-3-yloxy-4-oxobutanoic acid is C#CCC(CC)OC(=O)CCC(=O)O.
What is the InChIKey of 4-hex-5-yn-3-yloxy-4-oxobutanoic acid?
The InChIKey is ARAUOAIRHYDHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-5-8(4-2)14-10(13)7-6-9(11)12/h1,8H,4-7H2,2H3,(H,11,12).
What are the key properties of 4-hex-5-yn-3-yloxy-4-oxobutanoic acid?
4-hex-5-yn-3-yloxy-4-oxobutanoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-yn-3-yloxy-4-oxobutanoic acid is sourced from PubChem (CID 88616858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).