propanoyl 4-hydroxybutanoate

C7H12O4 — CID 88799917

IUPACpropanoyl 4-hydroxybutanoate
SMILESCCC(=O)OC(=O)CCCO
InChIInChI=1S/C7H12O4/c1-2-6(9)11-7(10)4-3-5-8/h8H,2-5H2,1H3
InChIKeyRHMFJZPVWPIXBJ-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.24
Rot. Bonds4

About propanoyl 4-hydroxybutanoate

propanoyl 4-hydroxybutanoate (PubChem CID 88799917) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is propanoyl 4-hydroxybutanoate.

Molecular Properties

Compound Namepropanoyl 4-hydroxybutanoate
PubChem CID88799917
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namepropanoyl 4-hydroxybutanoate
SMILESCCC(=O)OC(=O)CCCO
InChIInChI=1S/C7H12O4/c1-2-6(9)11-7(10)4-3-5-8/h8H,2-5H2,1H3
InChIKeyRHMFJZPVWPIXBJ-UHFFFAOYSA-N
XLogP0.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropanoyl butanedioate
CID 146216618
propanoyl (113C)propanoate
CID 91179573
propanoyl 4-ethoxybutanoate
CID 174267345
dipentanoyl hexanedioate
CID 174373362
dodecanoyl dodecanoate;ethanol
CID 157135932
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
europium(3+);hexanoyl hexanoate;trichloride
CID 174528713
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
10-hydroxydecanoyl octadec-9-enoate
CID 154118243

Frequently Asked Questions

What is the IUPAC name of propanoyl 4-hydroxybutanoate?
The IUPAC name of propanoyl 4-hydroxybutanoate (CID 88799917) is propanoyl 4-hydroxybutanoate.
What is the SMILES notation for propanoyl 4-hydroxybutanoate?
The canonical SMILES for propanoyl 4-hydroxybutanoate is CCC(=O)OC(=O)CCCO.
What is the InChIKey of propanoyl 4-hydroxybutanoate?
The InChIKey is RHMFJZPVWPIXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-6(9)11-7(10)4-3-5-8/h8H,2-5H2,1H3.
What are the key properties of propanoyl 4-hydroxybutanoate?
propanoyl 4-hydroxybutanoate has a molecular weight of 160.17 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 4-hydroxybutanoate is sourced from PubChem (CID 88799917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).