2,3-dihydroxydodecane-4,7-dione

C12H22O4 — CID 57461625

IUPAC2,3-dihydroxydodecane-4,7-dione
SMILESCCCCCC(=O)CCC(=O)C(O)C(C)O
InChIInChI=1S/C12H22O4/c1-3-4-5-6-10(14)7-8-11(15)12(16)9(2)13/h9,12-13,16H,3-8H2,1-2H3
InChIKeyDABGRVPOVJVANL-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.23
Rot. Bonds9

About 2,3-dihydroxydodecane-4,7-dione

2,3-dihydroxydodecane-4,7-dione (PubChem CID 57461625) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2,3-dihydroxydodecane-4,7-dione.

Molecular Properties

Compound Name2,3-dihydroxydodecane-4,7-dione
PubChem CID57461625
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2,3-dihydroxydodecane-4,7-dione
SMILESCCCCCC(=O)CCC(=O)C(O)C(C)O
InChIInChI=1S/C12H22O4/c1-3-4-5-6-10(14)7-8-11(15)12(16)9(2)13/h9,12-13,16H,3-8H2,1-2H3
InChIKeyDABGRVPOVJVANL-UHFFFAOYSA-N
XLogP1.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxydodecane-4,7-dione?
The IUPAC name of 2,3-dihydroxydodecane-4,7-dione (CID 57461625) is 2,3-dihydroxydodecane-4,7-dione.
What is the SMILES notation for 2,3-dihydroxydodecane-4,7-dione?
The canonical SMILES for 2,3-dihydroxydodecane-4,7-dione is CCCCCC(=O)CCC(=O)C(O)C(C)O.
What is the InChIKey of 2,3-dihydroxydodecane-4,7-dione?
The InChIKey is DABGRVPOVJVANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-4-5-6-10(14)7-8-11(15)12(16)9(2)13/h9,12-13,16H,3-8H2,1-2H3.
What are the key properties of 2,3-dihydroxydodecane-4,7-dione?
2,3-dihydroxydodecane-4,7-dione has a molecular weight of 230.30 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxydodecane-4,7-dione is sourced from PubChem (CID 57461625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).