3,3-di(propan-2-yloxy)hexane-2,4-dione

C12H22O4 — CID 151676742

IUPAC3,3-di(propan-2-yloxy)hexane-2,4-dione
SMILESCCC(=O)C(OC(C)C)(OC(C)C)C(C)=O
InChIInChI=1S/C12H22O4/c1-7-11(14)12(10(6)13,15-8(2)3)16-9(4)5/h8-9H,7H2,1-6H3
InChIKeyQZRIBVJWLCPBBQ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.10
Rot. Bonds7

About 3,3-di(propan-2-yloxy)hexane-2,4-dione

3,3-di(propan-2-yloxy)hexane-2,4-dione (PubChem CID 151676742) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3,3-di(propan-2-yloxy)hexane-2,4-dione.

Molecular Properties

Compound Name3,3-di(propan-2-yloxy)hexane-2,4-dione
PubChem CID151676742
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3,3-di(propan-2-yloxy)hexane-2,4-dione
SMILESCCC(=O)C(OC(C)C)(OC(C)C)C(C)=O
InChIInChI=1S/C12H22O4/c1-7-11(14)12(10(6)13,15-8(2)3)16-9(4)5/h8-9H,7H2,1-6H3
InChIKeyQZRIBVJWLCPBBQ-UHFFFAOYSA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.10
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 3,3-di(propan-2-yloxy)hexane-2,4-dione?
The IUPAC name of 3,3-di(propan-2-yloxy)hexane-2,4-dione (CID 151676742) is 3,3-di(propan-2-yloxy)hexane-2,4-dione.
What is the SMILES notation for 3,3-di(propan-2-yloxy)hexane-2,4-dione?
The canonical SMILES for 3,3-di(propan-2-yloxy)hexane-2,4-dione is CCC(=O)C(OC(C)C)(OC(C)C)C(C)=O.
What is the InChIKey of 3,3-di(propan-2-yloxy)hexane-2,4-dione?
The InChIKey is QZRIBVJWLCPBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-7-11(14)12(10(6)13,15-8(2)3)16-9(4)5/h8-9H,7H2,1-6H3.
What are the key properties of 3,3-di(propan-2-yloxy)hexane-2,4-dione?
3,3-di(propan-2-yloxy)hexane-2,4-dione has a molecular weight of 230.30 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yloxy)hexane-2,4-dione is sourced from PubChem (CID 151676742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).