(2S,3R)-2-dodecyl-3-methylbutanedioic acid

C17H32O4 — CID 6708631

IUPAC(2S,3R)-2-dodecyl-3-methylbutanedioic acid
SMILESCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyCADNMISJDLVPCK-CABCVRRESA-N
MW300.44 g/mol
LogP4.72
Rot. Bonds14

About (2S,3R)-2-dodecyl-3-methylbutanedioic acid

(2S,3R)-2-dodecyl-3-methylbutanedioic acid (PubChem CID 6708631) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2S,3R)-2-dodecyl-3-methylbutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-dodecyl-3-methylbutanedioic acid
PubChem CID6708631
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name(2S,3R)-2-dodecyl-3-methylbutanedioic acid
SMILESCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyCADNMISJDLVPCK-CABCVRRESA-N
XLogP4.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-dodecyl-3-methylbutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-dodecyl-3-methylbutanedioic acid?
The IUPAC name of (2S,3R)-2-dodecyl-3-methylbutanedioic acid (CID 6708631) is (2S,3R)-2-dodecyl-3-methylbutanedioic acid.
What is the SMILES notation for (2S,3R)-2-dodecyl-3-methylbutanedioic acid?
The canonical SMILES for (2S,3R)-2-dodecyl-3-methylbutanedioic acid is CCCCCCCCCCCC[C@H](C(=O)O)[C@@H](C)C(=O)O.
What is the InChIKey of (2S,3R)-2-dodecyl-3-methylbutanedioic acid?
The InChIKey is CADNMISJDLVPCK-CABCVRRESA-N. The full InChI is InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (2S,3R)-2-dodecyl-3-methylbutanedioic acid?
(2S,3R)-2-dodecyl-3-methylbutanedioic acid has a molecular weight of 300.44 g/mol, XLogP of 4.72, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-dodecyl-3-methylbutanedioic acid is sourced from PubChem (CID 6708631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).