6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid

C17H28O7 — CID 174788060

IUPAC6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid
SMILESCC=CC(=O)OC(C(O)COC(=O)CCCCC(=O)O)C(C)(C)C
InChIInChI=1S/C17H28O7/c1-5-8-15(22)24-16(17(2,3)4)12(18)11-23-14(21)10-7-6-9-13(19)20/h5,8,12,16,18H,6-7,9-11H2,1-4H3,(H,19,20)
InChIKeyGHBBQACEUGIDLW-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.07
Rot. Bonds10

About 6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid

6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid (PubChem CID 174788060) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is 6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid
PubChem CID174788060
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid
SMILESCC=CC(=O)OC(C(O)COC(=O)CCCCC(=O)O)C(C)(C)C
InChIInChI=1S/C17H28O7/c1-5-8-15(22)24-16(17(2,3)4)12(18)11-23-14(21)10-7-6-9-13(19)20/h5,8,12,16,18H,6-7,9-11H2,1-4H3,(H,19,20)
InChIKeyGHBBQACEUGIDLW-UHFFFAOYSA-N
XLogP2.07
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid?
The IUPAC name of 6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid (CID 174788060) is 6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid is CC=CC(=O)OC(C(O)COC(=O)CCCCC(=O)O)C(C)(C)C.
What is the InChIKey of 6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid?
The InChIKey is GHBBQACEUGIDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O7/c1-5-8-15(22)24-16(17(2,3)4)12(18)11-23-14(21)10-7-6-9-13(19)20/h5,8,12,16,18H,6-7,9-11H2,1-4H3,(H,19,20).
What are the key properties of 6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid?
6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid has a molecular weight of 344.40 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-but-2-enoyloxy-2-hydroxy-4,4-dimethylpentoxy)-6-oxohexanoic acid is sourced from PubChem (CID 174788060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).