bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate

C23H44O8 — CID 101278845

IUPACbis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
SMILESCCCCOCCOCCOC(=O)C(CCCC)C(=O)OCCOCCOCCCC
InChIInChI=1S/C23H44O8/c1-4-7-10-21(22(24)30-19-17-28-15-13-26-11-8-5-2)23(25)31-20-18-29-16-14-27-12-9-6-3/h21H,4-20H2,1-3H3
InChIKeyAPMSLORSXREXSD-UHFFFAOYSA-N
MW448.60 g/mol
LogP3.55
Rot. Bonds23

About bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate

bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate (PubChem CID 101278845) has the molecular formula C23H44O8 and a molecular weight of 448.60 g/mol. Its IUPAC name is bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate.

Molecular Properties

Compound Namebis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
PubChem CID101278845
Molecular FormulaC23H44O8
Molecular Weight448.60 g/mol
Exact Mass448.30
IUPAC Namebis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
SMILESCCCCOCCOCCOC(=O)C(CCCC)C(=O)OCCOCCOCCCC
InChIInChI=1S/C23H44O8/c1-4-7-10-21(22(24)30-19-17-28-15-13-26-11-8-5-2)23(25)31-20-18-29-16-14-27-12-9-6-3/h21H,4-20H2,1-3H3
InChIKeyAPMSLORSXREXSD-UHFFFAOYSA-N
XLogP3.55
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

bis[2-(2-ethoxyethoxy)ethyl] 2-butylpropanedioate
CID 101278843
bis[2-(2-methoxyethoxy)ethyl] 2-pentylpropanedioate
CID 101278893
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-ethylhexanoate
CID 139595108
2-[2-[(2R)-2-ethylhexanoyl]oxyethoxy]ethyl (2S)-2-ethylhexanoate
CID 92855750
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2-amino-4-hydroxybutanoate
CID 104563663
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
diicosyl 2-icosylpropanedioate
CID 139968248
didocosyl 2-icosylpropanedioate
CID 139968255
2-butoxyethyl (2R)-2-amino-3-methylbutanoate
CID 79009790
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate?
The IUPAC name of bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate (CID 101278845) is bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate.
What is the SMILES notation for bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate?
The canonical SMILES for bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate is CCCCOCCOCCOC(=O)C(CCCC)C(=O)OCCOCCOCCCC.
What is the InChIKey of bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate?
The InChIKey is APMSLORSXREXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O8/c1-4-7-10-21(22(24)30-19-17-28-15-13-26-11-8-5-2)23(25)31-20-18-29-16-14-27-12-9-6-3/h21H,4-20H2,1-3H3.
What are the key properties of bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate?
bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate has a molecular weight of 448.60 g/mol, XLogP of 3.55, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate is sourced from PubChem (CID 101278845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).