2-(2-methyltridecan-2-yl)propanedioic acid

C17H32O4 — CID 88734805

IUPAC2-(2-methyltridecan-2-yl)propanedioic acid
SMILESCCCCCCCCCCCC(C)(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C17H32O4/c1-4-5-6-7-8-9-10-11-12-13-17(2,3)14(15(18)19)16(20)21/h14H,4-13H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyGIFYUKHXTBEUHQ-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.72
Rot. Bonds13

About 2-(2-methyltridecan-2-yl)propanedioic acid

2-(2-methyltridecan-2-yl)propanedioic acid (PubChem CID 88734805) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-(2-methyltridecan-2-yl)propanedioic acid.

Molecular Properties

Compound Name2-(2-methyltridecan-2-yl)propanedioic acid
PubChem CID88734805
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name2-(2-methyltridecan-2-yl)propanedioic acid
SMILESCCCCCCCCCCCC(C)(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C17H32O4/c1-4-5-6-7-8-9-10-11-12-13-17(2,3)14(15(18)19)16(20)21/h14H,4-13H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyGIFYUKHXTBEUHQ-UHFFFAOYSA-N
XLogP4.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium
CID 20538026
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride
CID 174968730
10,10-dihexyl-2-tetradecylhexadecanoic acid
CID 141275600
2-(1,1-dihydroxyhexyl)-3-oxotetradecanoic acid
CID 174900776
2,2-dimethylbutane-1,1,4-tricarboxylic acid
CID 86125783
2-heptyl-2-methylpropanedioic acid
CID 89147986
3,3-dimethylnonan-2-ol
CID 19931299
2-decyl-2-methyltetradecanoic acid
CID 611890

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyltridecan-2-yl)propanedioic acid?
The IUPAC name of 2-(2-methyltridecan-2-yl)propanedioic acid (CID 88734805) is 2-(2-methyltridecan-2-yl)propanedioic acid.
What is the SMILES notation for 2-(2-methyltridecan-2-yl)propanedioic acid?
The canonical SMILES for 2-(2-methyltridecan-2-yl)propanedioic acid is CCCCCCCCCCCC(C)(C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methyltridecan-2-yl)propanedioic acid?
The InChIKey is GIFYUKHXTBEUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-4-5-6-7-8-9-10-11-12-13-17(2,3)14(15(18)19)16(20)21/h14H,4-13H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-(2-methyltridecan-2-yl)propanedioic acid?
2-(2-methyltridecan-2-yl)propanedioic acid has a molecular weight of 300.44 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyltridecan-2-yl)propanedioic acid is sourced from PubChem (CID 88734805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).