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

C17H32O4 — CID 11449446

IUPAC(2R,3S)-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+/m0/s1
InChIKeyCADNMISJDLVPCK-LSDHHAIUSA-N
MW300.44 g/mol
LogP4.72
Rot. Bonds14

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

(2R,3S)-2-dodecyl-3-methylbutanedioic acid (PubChem CID 11449446) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2R,3S)-2-dodecyl-3-methylbutanedioic acid.

Molecular Properties

Compound Name(2R,3S)-2-dodecyl-3-methylbutanedioic acid
PubChem CID11449446
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name(2R,3S)-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+/m0/s1
InChIKeyCADNMISJDLVPCK-LSDHHAIUSA-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'}

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Related Compounds

Phytanic Acid
CID 26840
Pristanic acid
CID 123929
14-Methylpentadecanoic acid
CID 36247
16-Methylheptadecanoic Acid
CID 21859
2-Hexyldecanoic acid
CID 32912
(R)-(-)-2-propyloctanoic acid
CID 208925
Anteisopentadecanoic Acid
CID 21672
4-Methylnonanoic acid
CID 62003
8-Methyldecanoic acid
CID 21813
4-Methyldecanoic acid
CID 459849
2-Butyloctanoic acid
CID 33970
17-Methyloctadecanoic acid
CID 3083779

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-dodecyl-3-methylbutanedioic acid?
The IUPAC name of (2R,3S)-2-dodecyl-3-methylbutanedioic acid (CID 11449446) is (2R,3S)-2-dodecyl-3-methylbutanedioic acid.
What is the SMILES notation for (2R,3S)-2-dodecyl-3-methylbutanedioic acid?
The canonical SMILES for (2R,3S)-2-dodecyl-3-methylbutanedioic acid is CCCCCCCCCCCC[C@@H](C(=O)O)[C@H](C)C(=O)O.
What is the InChIKey of (2R,3S)-2-dodecyl-3-methylbutanedioic acid?
The InChIKey is CADNMISJDLVPCK-LSDHHAIUSA-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+/m0/s1.
What are the key properties of (2R,3S)-2-dodecyl-3-methylbutanedioic acid?
(2R,3S)-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 (2R,3S)-2-dodecyl-3-methylbutanedioic acid is sourced from PubChem (CID 11449446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).