propanoyl (113C)propanoate

C6H10O3 — CID 91179573

IUPACpropanoyl (113C)propanoate
SMILESCCC(=O)O[13C](=O)CC
InChIInChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3/i5+1
InChIKeyWYVAMUWZEOHJOQ-HOSYLAQJSA-N
MW131.14 g/mol
LogP0.88
Rot. Bonds2

About propanoyl (113C)propanoate

propanoyl (113C)propanoate (PubChem CID 91179573) has the molecular formula C6H10O3 and a molecular weight of 131.14 g/mol. Its IUPAC name is propanoyl (113C)propanoate.

Molecular Properties

Compound Namepropanoyl (113C)propanoate
PubChem CID91179573
Molecular FormulaC6H10O3
Molecular Weight131.14 g/mol
Exact Mass131.07
IUPAC Namepropanoyl (113C)propanoate
SMILESCCC(=O)O[13C](=O)CC
InChIInChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3/i5+1
InChIKeyWYVAMUWZEOHJOQ-HOSYLAQJSA-N
XLogP0.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.14
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dipropanoyl butanedioate
CID 146216618
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
propanoyl 4-hydroxybutanoate
CID 88799917
sodium;hydride;(2-oxo-2-propanoyloxyethyl) propanoate
CID 175477931
dipropanoyl (Z)-but-2-enedioate
CID 88688365
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
disodium;carboxy propanoate;hydride
CID 174329569
ethyl propanoate;tin(2+);dichloride
CID 171374953
propanoyl 4-methylpentanoate
CID 175419414
CID 59894625
CID 59894625
propanoyloxy-λ2-stannane
CID 173456890

Frequently Asked Questions

What is the IUPAC name of propanoyl (113C)propanoate?
The IUPAC name of propanoyl (113C)propanoate (CID 91179573) is propanoyl (113C)propanoate.
What is the SMILES notation for propanoyl (113C)propanoate?
The canonical SMILES for propanoyl (113C)propanoate is CCC(=O)O[13C](=O)CC.
What is the InChIKey of propanoyl (113C)propanoate?
The InChIKey is WYVAMUWZEOHJOQ-HOSYLAQJSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3/i5+1.
What are the key properties of propanoyl (113C)propanoate?
propanoyl (113C)propanoate has a molecular weight of 131.14 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl (113C)propanoate is sourced from PubChem (CID 91179573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).