5,5-bis(hydroxymethyl)nonane-4,6-dione

C11H20O4 — CID 141214701

IUPAC5,5-bis(hydroxymethyl)nonane-4,6-dione
SMILESCCCC(=O)C(CO)(CO)C(=O)CCC
InChIInChI=1S/C11H20O4/c1-3-5-9(14)11(7-12,8-13)10(15)6-4-2/h12-13H,3-8H2,1-2H3
InChIKeyFPLBBPNVQPFACE-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.70
Rot. Bonds8

About 5,5-bis(hydroxymethyl)nonane-4,6-dione

5,5-bis(hydroxymethyl)nonane-4,6-dione (PubChem CID 141214701) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5,5-bis(hydroxymethyl)nonane-4,6-dione.

Molecular Properties

Compound Name5,5-bis(hydroxymethyl)nonane-4,6-dione
PubChem CID141214701
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name5,5-bis(hydroxymethyl)nonane-4,6-dione
SMILESCCCC(=O)C(CO)(CO)C(=O)CCC
InChIInChI=1S/C11H20O4/c1-3-5-9(14)11(7-12,8-13)10(15)6-4-2/h12-13H,3-8H2,1-2H3
InChIKeyFPLBBPNVQPFACE-UHFFFAOYSA-N
XLogP0.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3-diethylheptane-2,4-dione
CID 174496299
methyl 2,2-diethyl-3-oxohexanoate
CID 79554520
1,1,1-trichloropentan-2-one
CID 87815684
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
3,3-diethylheptane-2,4-dione;propanedioic acid
CID 175306786
5,5-dichlorooctan-4-one
CID 10987199
bis(2-butanoyl-2-methylpropanedioate);titanium(4+)
CID 175928304
(3S)-3-hydroxy-3-methylheptane-2,4-dione
CID 131227261
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
europium;1,1,1-trifluoroheptane-2,4-dione
CID 159104336
3-(dimethylamino)-3-ethylheptan-4-one
CID 79060818
5,5-difluorodecan-4-one
CID 137420614

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(hydroxymethyl)nonane-4,6-dione?
The IUPAC name of 5,5-bis(hydroxymethyl)nonane-4,6-dione (CID 141214701) is 5,5-bis(hydroxymethyl)nonane-4,6-dione.
What is the SMILES notation for 5,5-bis(hydroxymethyl)nonane-4,6-dione?
The canonical SMILES for 5,5-bis(hydroxymethyl)nonane-4,6-dione is CCCC(=O)C(CO)(CO)C(=O)CCC.
What is the InChIKey of 5,5-bis(hydroxymethyl)nonane-4,6-dione?
The InChIKey is FPLBBPNVQPFACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-5-9(14)11(7-12,8-13)10(15)6-4-2/h12-13H,3-8H2,1-2H3.
What are the key properties of 5,5-bis(hydroxymethyl)nonane-4,6-dione?
5,5-bis(hydroxymethyl)nonane-4,6-dione has a molecular weight of 216.28 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(hydroxymethyl)nonane-4,6-dione is sourced from PubChem (CID 141214701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).