dimethyl (2R)-2-tetradecanoylbutanedioate

C20H36O5 — CID 125469743

IUPACdimethyl (2R)-2-tetradecanoylbutanedioate
SMILESCCCCCCCCCCCCCC(=O)[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C20H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(20(23)25-3)16-19(22)24-2/h17H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyIBAKLAPJSXRCRK-QGZVFWFLSA-N
MW356.50 g/mol
LogP4.61
Rot. Bonds16

About dimethyl (2R)-2-tetradecanoylbutanedioate

dimethyl (2R)-2-tetradecanoylbutanedioate (PubChem CID 125469743) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is dimethyl (2R)-2-tetradecanoylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-tetradecanoylbutanedioate
PubChem CID125469743
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Namedimethyl (2R)-2-tetradecanoylbutanedioate
SMILESCCCCCCCCCCCCCC(=O)[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C20H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(20(23)25-3)16-19(22)24-2/h17H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyIBAKLAPJSXRCRK-QGZVFWFLSA-N
XLogP4.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

dimethyl 2-dodecanoylbutanedioate
CID 154261053
methyl 3-methyl-4-oxoundecanoate
CID 13301938
4-methoxycarbonyl-5-oxodecanoic acid
CID 162718836
methyl 2-methyl-3-oxododecanoate
CID 86063741
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl 2-fluoro-3-oxododecanoate
CID 141197568
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
methyl 2-(hexadecanoylamino)-3-oxohexadecanoate
CID 102380444
3-ethoxycarbonyl-4-oxononanoic acid
CID 13235600

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-tetradecanoylbutanedioate?
The IUPAC name of dimethyl (2R)-2-tetradecanoylbutanedioate (CID 125469743) is dimethyl (2R)-2-tetradecanoylbutanedioate.
What is the SMILES notation for dimethyl (2R)-2-tetradecanoylbutanedioate?
The canonical SMILES for dimethyl (2R)-2-tetradecanoylbutanedioate is CCCCCCCCCCCCCC(=O)[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-tetradecanoylbutanedioate?
The InChIKey is IBAKLAPJSXRCRK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H36O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(20(23)25-3)16-19(22)24-2/h17H,4-16H2,1-3H3/t17-/m1/s1.
What are the key properties of dimethyl (2R)-2-tetradecanoylbutanedioate?
dimethyl (2R)-2-tetradecanoylbutanedioate has a molecular weight of 356.50 g/mol, XLogP of 4.61, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-tetradecanoylbutanedioate is sourced from PubChem (CID 125469743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).