4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid

C16H26O7 — CID 90473270

IUPAC4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid
SMILESC=CCOCC(CC)(COCC=C)COC(=O)CC(O)C(=O)O
InChIInChI=1S/C16H26O7/c1-4-7-21-10-16(6-3,11-22-8-5-2)12-23-14(18)9-13(17)15(19)20/h4-5,13,17H,1-2,6-12H2,3H3,(H,19,20)
InChIKeyJJDCAMLIEUSXPB-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.17
Rot. Bonds14

About 4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid

4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid (PubChem CID 90473270) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid
PubChem CID90473270
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid
SMILESC=CCOCC(CC)(COCC=C)COC(=O)CC(O)C(=O)O
InChIInChI=1S/C16H26O7/c1-4-7-21-10-16(6-3,11-22-8-5-2)12-23-14(18)9-13(17)15(19)20/h4-5,13,17H,1-2,6-12H2,3H3,(H,19,20)
InChIKeyJJDCAMLIEUSXPB-UHFFFAOYSA-N
XLogP1.17
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[2,2-bis(prop-2-enoxymethyl)butoxy]-4-oxobut-2-enoic acid
CID 21117860
1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one
CID 20740943
4-ethenoxy-2-hydroxy-4-oxobutanoic acid
CID 123885339
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
CID 6454241
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
CID 155594041
[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
CID 89278353
[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 154943777
ethene;2-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane
CID 173084371

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid (CID 90473270) is 4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid is C=CCOCC(CC)(COCC=C)COC(=O)CC(O)C(=O)O.
What is the InChIKey of 4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid?
The InChIKey is JJDCAMLIEUSXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c1-4-7-21-10-16(6-3,11-22-8-5-2)12-23-14(18)9-13(17)15(19)20/h4-5,13,17H,1-2,6-12H2,3H3,(H,19,20).
What are the key properties of 4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid?
4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 330.38 g/mol, XLogP of 1.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(prop-2-enoxymethyl)butoxy]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 90473270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).