dipropan-2-yl (E)-4-oxopent-2-enedioate

C11H16O5 — CID 70676166

IUPACdipropan-2-yl (E)-4-oxopent-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)C(=O)OC(C)C
InChIInChI=1S/C11H16O5/c1-7(2)15-10(13)6-5-9(12)11(14)16-8(3)4/h5-8H,1-4H3/b6-5+
InChIKeySIVFVFWZMQGMSS-AATRIKPKSA-N
MW228.24 g/mol
LogP1.01
Rot. Bonds5

About dipropan-2-yl (E)-4-oxopent-2-enedioate

dipropan-2-yl (E)-4-oxopent-2-enedioate (PubChem CID 70676166) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is dipropan-2-yl (E)-4-oxopent-2-enedioate.

Molecular Properties

Compound Namedipropan-2-yl (E)-4-oxopent-2-enedioate
PubChem CID70676166
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namedipropan-2-yl (E)-4-oxopent-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)C(=O)OC(C)C
InChIInChI=1S/C11H16O5/c1-7(2)15-10(13)6-5-9(12)11(14)16-8(3)4/h5-8H,1-4H3/b6-5+
InChIKeySIVFVFWZMQGMSS-AATRIKPKSA-N
XLogP1.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (E)-4-oxopent-2-enedioate?
The IUPAC name of dipropan-2-yl (E)-4-oxopent-2-enedioate (CID 70676166) is dipropan-2-yl (E)-4-oxopent-2-enedioate.
What is the SMILES notation for dipropan-2-yl (E)-4-oxopent-2-enedioate?
The canonical SMILES for dipropan-2-yl (E)-4-oxopent-2-enedioate is CC(C)OC(=O)/C=C/C(=O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (E)-4-oxopent-2-enedioate?
The InChIKey is SIVFVFWZMQGMSS-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(2)15-10(13)6-5-9(12)11(14)16-8(3)4/h5-8H,1-4H3/b6-5+.
What are the key properties of dipropan-2-yl (E)-4-oxopent-2-enedioate?
dipropan-2-yl (E)-4-oxopent-2-enedioate has a molecular weight of 228.24 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (E)-4-oxopent-2-enedioate is sourced from PubChem (CID 70676166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).