(E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid

C13H20O5 — CID 58235474

IUPAC(E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid
SMILESCC(C)OC(=O)/C=C/C(=O)CC(C(=O)O)C(C)C
InChIInChI=1S/C13H20O5/c1-8(2)11(13(16)17)7-10(14)5-6-12(15)18-9(3)4/h5-6,8-9,11H,7H2,1-4H3,(H,16,17)/b6-5+
InChIKeyAKMWGFFOXKCLOR-AATRIKPKSA-N
MW256.30 g/mol
LogP1.81
Rot. Bonds7

About (E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid

(E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid (PubChem CID 58235474) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid.

Molecular Properties

Compound Name(E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid
PubChem CID58235474
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid
SMILESCC(C)OC(=O)/C=C/C(=O)CC(C(=O)O)C(C)C
InChIInChI=1S/C13H20O5/c1-8(2)11(13(16)17)7-10(14)5-6-12(15)18-9(3)4/h5-6,8-9,11H,7H2,1-4H3,(H,16,17)/b6-5+
InChIKeyAKMWGFFOXKCLOR-AATRIKPKSA-N
XLogP1.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 (E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid?
The IUPAC name of (E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid (CID 58235474) is (E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid.
What is the SMILES notation for (E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid?
The canonical SMILES for (E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid is CC(C)OC(=O)/C=C/C(=O)CC(C(=O)O)C(C)C.
What is the InChIKey of (E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid?
The InChIKey is AKMWGFFOXKCLOR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O5/c1-8(2)11(13(16)17)7-10(14)5-6-12(15)18-9(3)4/h5-6,8-9,11H,7H2,1-4H3,(H,16,17)/b6-5+.
What are the key properties of (E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid?
(E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,7-dioxo-2-propan-2-yl-7-propan-2-yloxyhept-5-enoic acid is sourced from PubChem (CID 58235474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).