3-(2,3-dihydroxypropyl)nonane-2,5-dione

C12H22O4 — CID 90945185

IUPAC3-(2,3-dihydroxypropyl)nonane-2,5-dione
SMILESCCCCC(=O)CC(CC(O)CO)C(C)=O
InChIInChI=1S/C12H22O4/c1-3-4-5-11(15)6-10(9(2)14)7-12(16)8-13/h10,12-13,16H,3-8H2,1-2H3
InChIKeyDNNWNISQHSSISV-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.08
Rot. Bonds9

About 3-(2,3-dihydroxypropyl)nonane-2,5-dione

3-(2,3-dihydroxypropyl)nonane-2,5-dione (PubChem CID 90945185) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropyl)nonane-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dihydroxypropyl)nonane-2,5-dione
PubChem CID90945185
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-(2,3-dihydroxypropyl)nonane-2,5-dione
SMILESCCCCC(=O)CC(CC(O)CO)C(C)=O
InChIInChI=1S/C12H22O4/c1-3-4-5-11(15)6-10(9(2)14)7-12(16)8-13/h10,12-13,16H,3-8H2,1-2H3
InChIKeyDNNWNISQHSSISV-UHFFFAOYSA-N
XLogP1.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-dihydroxyhexacosan-4-one;hydrate
CID 141328016
3-pentyltridecane-2,5-dione
CID 54152418
ethyl 2-(2,3-dihydroxypropyl)hexanoate
CID 67260046
acetyl 2-(2,3-dihydroxypropyl)octadecanoate
CID 91328519
4,5-dihydroxy-2-(2-oxopropyl)pentanoic acid
CID 174575032
(3S,5R)-3,5,6-trihydroxyhexan-2-one
CID 141478041
2-aminooctan-4-one
CID 116555826
tris(octadecanoic acid);3-sulfanylpropane-1,2-diol
CID 158759954
6-hydroxypentacosan-8-one
CID 131751819
11-hydroxynonadecan-9-one
CID 100944351
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
4-hydroxytricosan-6-one
CID 131751829

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropyl)nonane-2,5-dione?
The IUPAC name of 3-(2,3-dihydroxypropyl)nonane-2,5-dione (CID 90945185) is 3-(2,3-dihydroxypropyl)nonane-2,5-dione.
What is the SMILES notation for 3-(2,3-dihydroxypropyl)nonane-2,5-dione?
The canonical SMILES for 3-(2,3-dihydroxypropyl)nonane-2,5-dione is CCCCC(=O)CC(CC(O)CO)C(C)=O.
What is the InChIKey of 3-(2,3-dihydroxypropyl)nonane-2,5-dione?
The InChIKey is DNNWNISQHSSISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-4-5-11(15)6-10(9(2)14)7-12(16)8-13/h10,12-13,16H,3-8H2,1-2H3.
What are the key properties of 3-(2,3-dihydroxypropyl)nonane-2,5-dione?
3-(2,3-dihydroxypropyl)nonane-2,5-dione has a molecular weight of 230.30 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropyl)nonane-2,5-dione is sourced from PubChem (CID 90945185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).