dipropanoyl butanedioate

C10H14O6 — CID 146216618

IUPACdipropanoyl butanedioate
SMILESCCC(=O)OC(=O)CCC(=O)OC(=O)CC
InChIInChI=1S/C10H14O6/c1-3-7(11)15-9(13)5-6-10(14)16-8(12)4-2/h3-6H2,1-2H3
InChIKeyLKXIZMDJPOQRTM-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.73
Rot. Bonds5

About dipropanoyl butanedioate

dipropanoyl butanedioate (PubChem CID 146216618) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is dipropanoyl butanedioate.

Molecular Properties

Compound Namedipropanoyl butanedioate
PubChem CID146216618
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namedipropanoyl butanedioate
SMILESCCC(=O)OC(=O)CCC(=O)OC(=O)CC
InChIInChI=1S/C10H14O6/c1-3-7(11)15-9(13)5-6-10(14)16-8(12)4-2/h3-6H2,1-2H3
InChIKeyLKXIZMDJPOQRTM-UHFFFAOYSA-N
XLogP0.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipropanoyl butanedioate?
The IUPAC name of dipropanoyl butanedioate (CID 146216618) is dipropanoyl butanedioate.
What is the SMILES notation for dipropanoyl butanedioate?
The canonical SMILES for dipropanoyl butanedioate is CCC(=O)OC(=O)CCC(=O)OC(=O)CC.
What is the InChIKey of dipropanoyl butanedioate?
The InChIKey is LKXIZMDJPOQRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-7(11)15-9(13)5-6-10(14)16-8(12)4-2/h3-6H2,1-2H3.
What are the key properties of dipropanoyl butanedioate?
dipropanoyl butanedioate has a molecular weight of 230.22 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropanoyl butanedioate is sourced from PubChem (CID 146216618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).