diethyl 2-butyl-2-pentadecan-6-ylpropanedioate

C26H50O4 — CID 58860149

IUPACdiethyl 2-butyl-2-pentadecan-6-ylpropanedioate
SMILESCCCCCCCCCC(CCCCC)C(CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H50O4/c1-6-11-14-15-16-17-19-21-23(20-18-12-7-2)26(22-13-8-3,24(27)29-9-4)25(28)30-10-5/h23H,6-22H2,1-5H3
InChIKeyHZQHTQMAELHXNQ-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.63
Rot. Bonds20

About diethyl 2-butyl-2-pentadecan-6-ylpropanedioate

diethyl 2-butyl-2-pentadecan-6-ylpropanedioate (PubChem CID 58860149) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is diethyl 2-butyl-2-pentadecan-6-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-butyl-2-pentadecan-6-ylpropanedioate
PubChem CID58860149
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Namediethyl 2-butyl-2-pentadecan-6-ylpropanedioate
SMILESCCCCCCCCCC(CCCCC)C(CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C26H50O4/c1-6-11-14-15-16-17-19-21-23(20-18-12-7-2)26(22-13-8-3,24(27)29-9-4)25(28)30-10-5/h23H,6-22H2,1-5H3
InChIKeyHZQHTQMAELHXNQ-UHFFFAOYSA-N
XLogP7.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate
CID 173015292
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl (4S)-4-amino-2,2-difluorodecanoate
CID 71741834
tetraethyl dodecane-1,1,8,8-tetracarboxylate
CID 141426863
didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
ethyl 4-amino-2,2-difluorodecanoate;hydrochloride
CID 78166301
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010

Frequently Asked Questions

What is the IUPAC name of diethyl 2-butyl-2-pentadecan-6-ylpropanedioate?
The IUPAC name of diethyl 2-butyl-2-pentadecan-6-ylpropanedioate (CID 58860149) is diethyl 2-butyl-2-pentadecan-6-ylpropanedioate.
What is the SMILES notation for diethyl 2-butyl-2-pentadecan-6-ylpropanedioate?
The canonical SMILES for diethyl 2-butyl-2-pentadecan-6-ylpropanedioate is CCCCCCCCCC(CCCCC)C(CCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-butyl-2-pentadecan-6-ylpropanedioate?
The InChIKey is HZQHTQMAELHXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-6-11-14-15-16-17-19-21-23(20-18-12-7-2)26(22-13-8-3,24(27)29-9-4)25(28)30-10-5/h23H,6-22H2,1-5H3.
What are the key properties of diethyl 2-butyl-2-pentadecan-6-ylpropanedioate?
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate has a molecular weight of 426.68 g/mol, XLogP of 7.63, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butyl-2-pentadecan-6-ylpropanedioate is sourced from PubChem (CID 58860149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).