dipropan-2-yl (E)-but-2-enedioate

C10H16O4 — CID 5357078

IUPACdipropan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C10H16O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h5-8H,1-4H3/b6-5+
InChIKeyFNMTVMWFISHPEV-AATRIKPKSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds4

About dipropan-2-yl (E)-but-2-enedioate

dipropan-2-yl (E)-but-2-enedioate (PubChem CID 5357078) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dipropan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Namedipropan-2-yl (E)-but-2-enedioate
PubChem CID5357078
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedipropan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OC(C)C
InChIInChI=1S/C10H16O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h5-8H,1-4H3/b6-5+
InChIKeyFNMTVMWFISHPEV-AATRIKPKSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-but-2-enedioate?
The IUPAC name of dipropan-2-yl (E)-but-2-enedioate (CID 5357078) is dipropan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for dipropan-2-yl (E)-but-2-enedioate?
The canonical SMILES for dipropan-2-yl (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (E)-but-2-enedioate?
The InChIKey is FNMTVMWFISHPEV-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h5-8H,1-4H3/b6-5+.
What are the key properties of dipropan-2-yl (E)-but-2-enedioate?
dipropan-2-yl (E)-but-2-enedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 5357078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).