4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid

C12H20O6 — CID 158017559

IUPAC4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid
SMILESC=C(C)C(=O)OCCCCO.CC(=O)CC(=O)O
InChIInChI=1S/C8H14O3.C4H6O3/c1-7(2)8(10)11-6-4-3-5-9;1-3(5)2-4(6)7/h9H,1,3-6H2,2H3;2H2,1H3,(H,6,7)
InChIKeyFFQSXNJFDYTLQK-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.93
Rot. Bonds7

About 4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid

4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid (PubChem CID 158017559) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid.

Molecular Properties

Compound Name4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid
PubChem CID158017559
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid
SMILESC=C(C)C(=O)OCCCCO.CC(=O)CC(=O)O
InChIInChI=1S/C8H14O3.C4H6O3/c1-7(2)8(10)11-6-4-3-5-9;1-3(5)2-4(6)7/h9H,1,3-6H2,2H3;2H2,1H3,(H,6,7)
InChIKeyFFQSXNJFDYTLQK-UHFFFAOYSA-N
XLogP0.93
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
3-hydroxypropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 161474315
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid?
The IUPAC name of 4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid (CID 158017559) is 4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid.
What is the SMILES notation for 4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid?
The canonical SMILES for 4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid is C=C(C)C(=O)OCCCCO.CC(=O)CC(=O)O.
What is the InChIKey of 4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid?
The InChIKey is FFQSXNJFDYTLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C4H6O3/c1-7(2)8(10)11-6-4-3-5-9;1-3(5)2-4(6)7/h9H,1,3-6H2,2H3;2H2,1H3,(H,6,7).
What are the key properties of 4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid?
4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2-methylprop-2-enoate;3-oxobutanoic acid is sourced from PubChem (CID 158017559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).