2-dodecyl-2,3-dihydroxybutanedioic acid

C16H30O6 — CID 18699411

IUPAC2-dodecyl-2,3-dihydroxybutanedioic acid
SMILESCCCCCCCCCCCCC(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C16H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-16(22,15(20)21)13(17)14(18)19/h13,17,22H,2-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyWKIYBOTWGIRHHD-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.56
Rot. Bonds14

About 2-dodecyl-2,3-dihydroxybutanedioic acid

2-dodecyl-2,3-dihydroxybutanedioic acid (PubChem CID 18699411) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-dodecyl-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-dodecyl-2,3-dihydroxybutanedioic acid
PubChem CID18699411
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name2-dodecyl-2,3-dihydroxybutanedioic acid
SMILESCCCCCCCCCCCCC(O)(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C16H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-16(22,15(20)21)13(17)14(18)19/h13,17,22H,2-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyWKIYBOTWGIRHHD-UHFFFAOYSA-N
XLogP2.56
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.56
H-Bond Donors ≤ 54
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-dodecyl-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-dodecyl-2,3-dihydroxybutanedioic acid (CID 18699411) is 2-dodecyl-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-dodecyl-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-dodecyl-2,3-dihydroxybutanedioic acid is CCCCCCCCCCCCC(O)(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-dodecyl-2,3-dihydroxybutanedioic acid?
The InChIKey is WKIYBOTWGIRHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-2-3-4-5-6-7-8-9-10-11-12-16(22,15(20)21)13(17)14(18)19/h13,17,22H,2-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-dodecyl-2,3-dihydroxybutanedioic acid?
2-dodecyl-2,3-dihydroxybutanedioic acid has a molecular weight of 318.41 g/mol, XLogP of 2.56, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 18699411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).