(2S)-1,2-dihydroxyundecane-3,4-dione

C11H20O4 — CID 45267702

IUPAC(2S)-1,2-dihydroxyundecane-3,4-dione
SMILESCCCCCCCC(=O)C(=O)[C@@H](O)CO
InChIInChI=1S/C11H20O4/c1-2-3-4-5-6-7-9(13)11(15)10(14)8-12/h10,12,14H,2-8H2,1H3/t10-/m0/s1
InChIKeyLRNHDMIDDUALIA-JTQLQIEISA-N
MW216.28 g/mol
LogP0.84
Rot. Bonds9

About (2S)-1,2-dihydroxyundecane-3,4-dione

(2S)-1,2-dihydroxyundecane-3,4-dione (PubChem CID 45267702) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-1,2-dihydroxyundecane-3,4-dione.

Molecular Properties

Compound Name(2S)-1,2-dihydroxyundecane-3,4-dione
PubChem CID45267702
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2S)-1,2-dihydroxyundecane-3,4-dione
SMILESCCCCCCCC(=O)C(=O)[C@@H](O)CO
InChIInChI=1S/C11H20O4/c1-2-3-4-5-6-7-9(13)11(15)10(14)8-12/h10,12,14H,2-8H2,1H3/t10-/m0/s1
InChIKeyLRNHDMIDDUALIA-JTQLQIEISA-N
XLogP0.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-2-octanone
CID 6428543
1-Hydroxy-3-nonanone
CID 5362570
(S)-3-hydroxytridecan-4-one
CID 24892809
3-Hydroxytridecan-4-one
CID 53262910
1-Hydroxydecan-3-one
CID 105510
1-Hydroxyoctan-2-one
CID 10855595
(3R)-3-hydroxytridecan-4-one
CID 44194477
(3S)-3-hydroxyundecan-4-one
CID 44194480
Dodecanoyl monoethanol
CID 21588211
2-Hydroxycyclopentadecanone
CID 543400
2-Hydroxycyclododecanone
CID 273575
D-glycero-D-manno-2-Octulose
CID 102060354

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-dihydroxyundecane-3,4-dione?
The IUPAC name of (2S)-1,2-dihydroxyundecane-3,4-dione (CID 45267702) is (2S)-1,2-dihydroxyundecane-3,4-dione.
What is the SMILES notation for (2S)-1,2-dihydroxyundecane-3,4-dione?
The canonical SMILES for (2S)-1,2-dihydroxyundecane-3,4-dione is CCCCCCCC(=O)C(=O)[C@@H](O)CO.
What is the InChIKey of (2S)-1,2-dihydroxyundecane-3,4-dione?
The InChIKey is LRNHDMIDDUALIA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20O4/c1-2-3-4-5-6-7-9(13)11(15)10(14)8-12/h10,12,14H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-1,2-dihydroxyundecane-3,4-dione?
(2S)-1,2-dihydroxyundecane-3,4-dione has a molecular weight of 216.28 g/mol, XLogP of 0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dihydroxyundecane-3,4-dione is sourced from PubChem (CID 45267702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).