7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione

C13H22O4 — CID 135370518

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

About 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione

7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione (PubChem CID 135370518) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione.

Molecular Properties

Compound Name7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione
PubChem CID135370518
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione
SMILESCCC(=O)C(O)CC(=O)C(=CC(O)CC)CC
InChIInChI=1S/C13H22O4/c1-4-9(7-10(14)5-2)12(16)8-13(17)11(15)6-3/h7,10,13-14,17H,4-6,8H2,1-3H3
InChIKeyCYGJFSHNKYCQCA-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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Related Compounds

5-hydroxyheptane-3,4-dione
CID 89212565
3-ethyl-6-methylhept-2-en-4-one
CID 103447291
acetaldehyde;2-hydroxybutanal
CID 126485500
(E)-4,7-dihydroxydec-5-ene-3,8-dione
CID 139635405
2-hydroxybutanal;silane;hydrate
CID 174946258
hydroxy-dioxido-propanoylphosphanium
CID 136702972
4-hydroxyheptane-3,5-dione;uranium
CID 59435078
CID 88819167
CID 88819167
(E)-4-methylhex-4-en-3-ol;(E)-4-methylhex-4-en-3-one
CID 174726929
(E)-2-amino-4-hydroxy-N-methylhex-2-enamide
CID 129065551
3-hydroxynonane-4,5-dione
CID 89212568
3,4-dioxo-2-propanoylhexanal
CID 88790187

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione?
The IUPAC name of 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione (CID 135370518) is 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione.
What is the SMILES notation for 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione?
The canonical SMILES for 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione is CCC(=O)C(O)CC(=O)C(=CC(O)CC)CC.
What is the InChIKey of 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione?
The InChIKey is CYGJFSHNKYCQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-9(7-10(14)5-2)12(16)8-13(17)11(15)6-3/h7,10,13-14,17H,4-6,8H2,1-3H3.
What are the key properties of 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione?
7-ethyl-4,9-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-4,9-dihydroxyundec-7-ene-3,6-dione is sourced from PubChem (CID 135370518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).