2,3-dihydroxydodecanoate

C12H23O4- — CID 134716628

IUPAC2,3-dihydroxydodecanoate
SMILESCCCCCCCCCC(O)C(O)C(=O)[O-]
InChIInChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-9-10(13)11(14)12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)/p-1
InChIKeyJJIJQULYODNGKJ-UHFFFAOYSA-M
MW231.31 g/mol
LogP0.60
Rot. Bonds10

About 2,3-dihydroxydodecanoate

2,3-dihydroxydodecanoate (PubChem CID 134716628) has the molecular formula C12H23O4- and a molecular weight of 231.31 g/mol. Its IUPAC name is 2,3-dihydroxydodecanoate.

Molecular Properties

Compound Name2,3-dihydroxydodecanoate
PubChem CID134716628
Molecular FormulaC12H23O4-
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Name2,3-dihydroxydodecanoate
SMILESCCCCCCCCCC(O)C(O)C(=O)[O-]
InChIInChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-9-10(13)11(14)12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)/p-1
InChIKeyJJIJQULYODNGKJ-UHFFFAOYSA-M
XLogP0.60
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 50.60
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxydodecanoate?
The IUPAC name of 2,3-dihydroxydodecanoate (CID 134716628) is 2,3-dihydroxydodecanoate.
What is the SMILES notation for 2,3-dihydroxydodecanoate?
The canonical SMILES for 2,3-dihydroxydodecanoate is CCCCCCCCCC(O)C(O)C(=O)[O-].
What is the InChIKey of 2,3-dihydroxydodecanoate?
The InChIKey is JJIJQULYODNGKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-9-10(13)11(14)12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)/p-1.
What are the key properties of 2,3-dihydroxydodecanoate?
2,3-dihydroxydodecanoate has a molecular weight of 231.31 g/mol, XLogP of 0.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxydodecanoate is sourced from PubChem (CID 134716628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).