(E)-5,8-dihydroxydodec-6-ene-4,9-dione

C12H20O4 — CID 18002495

IUPAC(E)-5,8-dihydroxydodec-6-ene-4,9-dione
SMILESCCCC(=O)C(O)/C=C/C(O)C(=O)CCC
InChIInChI=1S/C12H20O4/c1-3-5-9(13)11(15)7-8-12(16)10(14)6-4-2/h7-8,11-12,15-16H,3-6H2,1-2H3/b8-7+
InChIKeyBYMGXIIKJHNEKD-BQYQJAHWSA-N
MW228.29 g/mol
LogP1.00
Rot. Bonds8

About (E)-5,8-dihydroxydodec-6-ene-4,9-dione

(E)-5,8-dihydroxydodec-6-ene-4,9-dione (PubChem CID 18002495) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (E)-5,8-dihydroxydodec-6-ene-4,9-dione.

Molecular Properties

Compound Name(E)-5,8-dihydroxydodec-6-ene-4,9-dione
PubChem CID18002495
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(E)-5,8-dihydroxydodec-6-ene-4,9-dione
SMILESCCCC(=O)C(O)/C=C/C(O)C(=O)CCC
InChIInChI=1S/C12H20O4/c1-3-5-9(13)11(15)7-8-12(16)10(14)6-4-2/h7-8,11-12,15-16H,3-6H2,1-2H3/b8-7+
InChIKeyBYMGXIIKJHNEKD-BQYQJAHWSA-N
XLogP1.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5,8-dihydroxydodec-6-ene-4,9-dione?
The IUPAC name of (E)-5,8-dihydroxydodec-6-ene-4,9-dione (CID 18002495) is (E)-5,8-dihydroxydodec-6-ene-4,9-dione.
What is the SMILES notation for (E)-5,8-dihydroxydodec-6-ene-4,9-dione?
The canonical SMILES for (E)-5,8-dihydroxydodec-6-ene-4,9-dione is CCCC(=O)C(O)/C=C/C(O)C(=O)CCC.
What is the InChIKey of (E)-5,8-dihydroxydodec-6-ene-4,9-dione?
The InChIKey is BYMGXIIKJHNEKD-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-5-9(13)11(15)7-8-12(16)10(14)6-4-2/h7-8,11-12,15-16H,3-6H2,1-2H3/b8-7+.
What are the key properties of (E)-5,8-dihydroxydodec-6-ene-4,9-dione?
(E)-5,8-dihydroxydodec-6-ene-4,9-dione has a molecular weight of 228.29 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,8-dihydroxydodec-6-ene-4,9-dione is sourced from PubChem (CID 18002495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).