1,1-di(propan-2-yloxy)pentane-2,4-dione

C11H20O4 — CID 19829066

IUPAC1,1-di(propan-2-yloxy)pentane-2,4-dione
SMILESCC(=O)CC(=O)C(OC(C)C)OC(C)C
InChIInChI=1S/C11H20O4/c1-7(2)14-11(15-8(3)4)10(13)6-9(5)12/h7-8,11H,6H2,1-5H3
InChIKeyXCTHFHWJFNIIFZ-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.71
Rot. Bonds7

About 1,1-di(propan-2-yloxy)pentane-2,4-dione

1,1-di(propan-2-yloxy)pentane-2,4-dione (PubChem CID 19829066) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1,1-di(propan-2-yloxy)pentane-2,4-dione.

Molecular Properties

Compound Name1,1-di(propan-2-yloxy)pentane-2,4-dione
PubChem CID19829066
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1,1-di(propan-2-yloxy)pentane-2,4-dione
SMILESCC(=O)CC(=O)C(OC(C)C)OC(C)C
InChIInChI=1S/C11H20O4/c1-7(2)14-11(15-8(3)4)10(13)6-9(5)12/h7-8,11H,6H2,1-5H3
InChIKeyXCTHFHWJFNIIFZ-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yloxy)pentane-2,4-dione?
The IUPAC name of 1,1-di(propan-2-yloxy)pentane-2,4-dione (CID 19829066) is 1,1-di(propan-2-yloxy)pentane-2,4-dione.
What is the SMILES notation for 1,1-di(propan-2-yloxy)pentane-2,4-dione?
The canonical SMILES for 1,1-di(propan-2-yloxy)pentane-2,4-dione is CC(=O)CC(=O)C(OC(C)C)OC(C)C.
What is the InChIKey of 1,1-di(propan-2-yloxy)pentane-2,4-dione?
The InChIKey is XCTHFHWJFNIIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(2)14-11(15-8(3)4)10(13)6-9(5)12/h7-8,11H,6H2,1-5H3.
What are the key properties of 1,1-di(propan-2-yloxy)pentane-2,4-dione?
1,1-di(propan-2-yloxy)pentane-2,4-dione has a molecular weight of 216.28 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yloxy)pentane-2,4-dione is sourced from PubChem (CID 19829066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).