7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione

C13H22O4 — CID 140728355

IUPAC7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione
SMILESCCC(=O)C(O)CC(=O)C(=CCC(C)O)CC
InChIInChI=1S/C13H22O4/c1-4-10(7-6-9(3)14)12(16)8-13(17)11(15)5-2/h7,9,13-14,17H,4-6,8H2,1-3H3
InChIKeyVFYIEIQQAAQOCL-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.39
Rot. Bonds8

About 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione

7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione (PubChem CID 140728355) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione.

Molecular Properties

Compound Name7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione
PubChem CID140728355
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione
SMILESCCC(=O)C(O)CC(=O)C(=CCC(C)O)CC
InChIInChI=1S/C13H22O4/c1-4-10(7-6-9(3)14)12(16)8-13(17)11(15)5-2/h7,9,13-14,17H,4-6,8H2,1-3H3
InChIKeyVFYIEIQQAAQOCL-UHFFFAOYSA-N
XLogP1.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione?
The IUPAC name of 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione (CID 140728355) is 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione.
What is the SMILES notation for 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione?
The canonical SMILES for 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione is CCC(=O)C(O)CC(=O)C(=CCC(C)O)CC.
What is the InChIKey of 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione?
The InChIKey is VFYIEIQQAAQOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-10(7-6-9(3)14)12(16)8-13(17)11(15)5-2/h7,9,13-14,17H,4-6,8H2,1-3H3.
What are the key properties of 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione?
7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione has a molecular weight of 242.31 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4,10-dihydroxyundec-7-ene-3,6-dione is sourced from PubChem (CID 140728355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).