(2S,3R)-2,3-dihydroxydodecane-4,7-dione

C12H22O4 — CID 162894988

IUPAC(2S,3R)-2,3-dihydroxydodecane-4,7-dione
SMILESCCCCCC(=O)CCC(=O)[C@H](O)[C@H](C)O
InChIInChI=1S/C12H22O4/c1-3-4-5-6-10(14)7-8-11(15)12(16)9(2)13/h9,12-13,16H,3-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyDABGRVPOVJVANL-JOYOIKCWSA-N
MW230.30 g/mol
LogP1.23
Rot. Bonds9

About (2S,3R)-2,3-dihydroxydodecane-4,7-dione

(2S,3R)-2,3-dihydroxydodecane-4,7-dione (PubChem CID 162894988) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxydodecane-4,7-dione.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxydodecane-4,7-dione
PubChem CID162894988
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(2S,3R)-2,3-dihydroxydodecane-4,7-dione
SMILESCCCCCC(=O)CCC(=O)[C@H](O)[C@H](C)O
InChIInChI=1S/C12H22O4/c1-3-4-5-6-10(14)7-8-11(15)12(16)9(2)13/h9,12-13,16H,3-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyDABGRVPOVJVANL-JOYOIKCWSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
2-methylhexadecane-4,7-dione
CID 57053022
dodecan-5-one
CID 29771
2-methylundecan-6-one
CID 86122551
15-methyltriacontane-14,17-dione
CID 57233805
3-ethyl-2-hydroxytridecan-6-one
CID 143381012

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxydodecane-4,7-dione?
The IUPAC name of (2S,3R)-2,3-dihydroxydodecane-4,7-dione (CID 162894988) is (2S,3R)-2,3-dihydroxydodecane-4,7-dione.
What is the SMILES notation for (2S,3R)-2,3-dihydroxydodecane-4,7-dione?
The canonical SMILES for (2S,3R)-2,3-dihydroxydodecane-4,7-dione is CCCCCC(=O)CCC(=O)[C@H](O)[C@H](C)O.
What is the InChIKey of (2S,3R)-2,3-dihydroxydodecane-4,7-dione?
The InChIKey is DABGRVPOVJVANL-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-4-5-6-10(14)7-8-11(15)12(16)9(2)13/h9,12-13,16H,3-8H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (2S,3R)-2,3-dihydroxydodecane-4,7-dione?
(2S,3R)-2,3-dihydroxydodecane-4,7-dione has a molecular weight of 230.30 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxydodecane-4,7-dione is sourced from PubChem (CID 162894988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).