1,1-diethoxyhexane-2,4-dione

C10H18O4 — CID 141499696

IUPAC1,1-diethoxyhexane-2,4-dione
SMILESCCOC(OCC)C(=O)CC(=O)CC
InChIInChI=1S/C10H18O4/c1-4-8(11)7-9(12)10(13-5-2)14-6-3/h10H,4-7H2,1-3H3
InChIKeyZHNYVGXVRVRSMC-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.32
Rot. Bonds8

About 1,1-diethoxyhexane-2,4-dione

1,1-diethoxyhexane-2,4-dione (PubChem CID 141499696) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1,1-diethoxyhexane-2,4-dione.

Molecular Properties

Compound Name1,1-diethoxyhexane-2,4-dione
PubChem CID141499696
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1,1-diethoxyhexane-2,4-dione
SMILESCCOC(OCC)C(=O)CC(=O)CC
InChIInChI=1S/C10H18O4/c1-4-8(11)7-9(12)10(13-5-2)14-6-3/h10H,4-7H2,1-3H3
InChIKeyZHNYVGXVRVRSMC-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.32
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-diethoxyhexane-2,4-dione?
The IUPAC name of 1,1-diethoxyhexane-2,4-dione (CID 141499696) is 1,1-diethoxyhexane-2,4-dione.
What is the SMILES notation for 1,1-diethoxyhexane-2,4-dione?
The canonical SMILES for 1,1-diethoxyhexane-2,4-dione is CCOC(OCC)C(=O)CC(=O)CC.
What is the InChIKey of 1,1-diethoxyhexane-2,4-dione?
The InChIKey is ZHNYVGXVRVRSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-8(11)7-9(12)10(13-5-2)14-6-3/h10H,4-7H2,1-3H3.
What are the key properties of 1,1-diethoxyhexane-2,4-dione?
1,1-diethoxyhexane-2,4-dione has a molecular weight of 202.25 g/mol, XLogP of 1.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyhexane-2,4-dione is sourced from PubChem (CID 141499696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).