3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid

C16H24O6 — CID 160755281

IUPAC3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid
SMILESC#CCCOCCOC(=O)CC(CC(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C16H24O6/c1-5-6-7-21-8-9-22-14(19)11-12(10-13(17)18)15(20)16(2,3)4/h1,12H,6-11H2,2-4H3,(H,17,18)
InChIKeySJGCVFQCLGZYLV-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.67
Rot. Bonds10

About 3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid

3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid (PubChem CID 160755281) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid.

Molecular Properties

Compound Name3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid
PubChem CID160755281
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid
SMILESC#CCCOCCOC(=O)CC(CC(=O)O)C(=O)C(C)(C)C
InChIInChI=1S/C16H24O6/c1-5-6-7-21-8-9-22-14(19)11-12(10-13(17)18)15(20)16(2,3)4/h1,12H,6-11H2,2-4H3,(H,17,18)
InChIKeySJGCVFQCLGZYLV-UHFFFAOYSA-N
XLogP1.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
CID 139251858
2-(2-propoxyethoxy)ethyl pent-4-ynoate
CID 134215375
2-ethoxyethyl pent-4-ynoate
CID 82363239
tert-butyl N-[2-[2-(2-but-3-ynoxyethoxy)ethoxy]ethyl]carbamate
CID 146336566
4,4-dimethyl-3-(2-prop-2-ynoxyethoxy)pentanoic acid
CID 175565658
2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 132554863
2-[2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 3761786
but-3-ynyl hydrogen carbonate
CID 18402758
4-O-but-3-ynyl 1-O-methyl butanedioate
CID 102416271
but-3-ynyl 3-aminopropanoate
CID 50938564
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
2-[2-(2-methoxyethoxy)ethyl]butanedioic acid
CID 174998177

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid?
The IUPAC name of 3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid (CID 160755281) is 3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid.
What is the SMILES notation for 3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid?
The canonical SMILES for 3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid is C#CCCOCCOC(=O)CC(CC(=O)O)C(=O)C(C)(C)C.
What is the InChIKey of 3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid?
The InChIKey is SJGCVFQCLGZYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-5-6-7-21-8-9-22-14(19)11-12(10-13(17)18)15(20)16(2,3)4/h1,12H,6-11H2,2-4H3,(H,17,18).
What are the key properties of 3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid?
3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid has a molecular weight of 312.36 g/mol, XLogP of 1.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid is sourced from PubChem (CID 160755281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).