3-oxo-5,5-di(propan-2-yloxy)pentanal

C11H20O4 — CID 23144796

IUPAC3-oxo-5,5-di(propan-2-yloxy)pentanal
SMILESCC(C)OC(CC(=O)CC=O)OC(C)C
InChIInChI=1S/C11H20O4/c1-8(2)14-11(15-9(3)4)7-10(13)5-6-12/h6,8-9,11H,5,7H2,1-4H3
InChIKeyMWXCNDHLJOCRNB-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.71
Rot. Bonds8

About 3-oxo-5,5-di(propan-2-yloxy)pentanal

3-oxo-5,5-di(propan-2-yloxy)pentanal (PubChem CID 23144796) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-oxo-5,5-di(propan-2-yloxy)pentanal.

Molecular Properties

Compound Name3-oxo-5,5-di(propan-2-yloxy)pentanal
PubChem CID23144796
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3-oxo-5,5-di(propan-2-yloxy)pentanal
SMILESCC(C)OC(CC(=O)CC=O)OC(C)C
InChIInChI=1S/C11H20O4/c1-8(2)14-11(15-9(3)4)7-10(13)5-6-12/h6,8-9,11H,5,7H2,1-4H3
InChIKeyMWXCNDHLJOCRNB-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': 'aldehyde', 'substructure': 'N/A'}, {'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 3-oxo-5,5-di(propan-2-yloxy)pentanal?
The IUPAC name of 3-oxo-5,5-di(propan-2-yloxy)pentanal (CID 23144796) is 3-oxo-5,5-di(propan-2-yloxy)pentanal.
What is the SMILES notation for 3-oxo-5,5-di(propan-2-yloxy)pentanal?
The canonical SMILES for 3-oxo-5,5-di(propan-2-yloxy)pentanal is CC(C)OC(CC(=O)CC=O)OC(C)C.
What is the InChIKey of 3-oxo-5,5-di(propan-2-yloxy)pentanal?
The InChIKey is MWXCNDHLJOCRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(2)14-11(15-9(3)4)7-10(13)5-6-12/h6,8-9,11H,5,7H2,1-4H3.
What are the key properties of 3-oxo-5,5-di(propan-2-yloxy)pentanal?
3-oxo-5,5-di(propan-2-yloxy)pentanal has a molecular weight of 216.28 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5,5-di(propan-2-yloxy)pentanal is sourced from PubChem (CID 23144796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).