7-ethyl-9-hydroxyundec-7-ene-3,6-dione

C13H22O3 — CID 162861724

IUPAC7-ethyl-9-hydroxyundec-7-ene-3,6-dione
SMILESCCC(=O)CCC(=O)C(=CC(O)CC)CC
InChIInChI=1S/C13H22O3/c1-4-10(9-12(15)6-3)13(16)8-7-11(14)5-2/h9,12,15H,4-8H2,1-3H3
InChIKeyKLMVGMFEHSXUMU-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.42
Rot. Bonds8

About 7-ethyl-9-hydroxyundec-7-ene-3,6-dione

7-ethyl-9-hydroxyundec-7-ene-3,6-dione (PubChem CID 162861724) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 7-ethyl-9-hydroxyundec-7-ene-3,6-dione.

Molecular Properties

Compound Name7-ethyl-9-hydroxyundec-7-ene-3,6-dione
PubChem CID162861724
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name7-ethyl-9-hydroxyundec-7-ene-3,6-dione
SMILESCCC(=O)CCC(=O)C(=CC(O)CC)CC
InChIInChI=1S/C13H22O3/c1-4-10(9-12(15)6-3)13(16)8-7-11(14)5-2/h9,12,15H,4-8H2,1-3H3
InChIKeyKLMVGMFEHSXUMU-UHFFFAOYSA-N
XLogP2.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-9-hydroxyundec-7-ene-3,6-dione?
The IUPAC name of 7-ethyl-9-hydroxyundec-7-ene-3,6-dione (CID 162861724) is 7-ethyl-9-hydroxyundec-7-ene-3,6-dione.
What is the SMILES notation for 7-ethyl-9-hydroxyundec-7-ene-3,6-dione?
The canonical SMILES for 7-ethyl-9-hydroxyundec-7-ene-3,6-dione is CCC(=O)CCC(=O)C(=CC(O)CC)CC.
What is the InChIKey of 7-ethyl-9-hydroxyundec-7-ene-3,6-dione?
The InChIKey is KLMVGMFEHSXUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-10(9-12(15)6-3)13(16)8-7-11(14)5-2/h9,12,15H,4-8H2,1-3H3.
What are the key properties of 7-ethyl-9-hydroxyundec-7-ene-3,6-dione?
7-ethyl-9-hydroxyundec-7-ene-3,6-dione has a molecular weight of 226.32 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-9-hydroxyundec-7-ene-3,6-dione is sourced from PubChem (CID 162861724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).