dodecyl 4-(2-decoxyethoxy)butanoate

C28H56O4 — CID 121469874

IUPACdodecyl 4-(2-decoxyethoxy)butanoate
SMILESCCCCCCCCCCCCOC(=O)CCCOCCOCCCCCCCCCC
InChIInChI=1S/C28H56O4/c1-3-5-7-9-11-13-14-16-18-20-25-32-28(29)22-21-24-31-27-26-30-23-19-17-15-12-10-8-6-4-2/h3-27H2,1-2H3
InChIKeyGDMYVISZHDMMRM-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.40
Rot. Bonds27

About dodecyl 4-(2-decoxyethoxy)butanoate

dodecyl 4-(2-decoxyethoxy)butanoate (PubChem CID 121469874) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is dodecyl 4-(2-decoxyethoxy)butanoate.

Molecular Properties

Compound Namedodecyl 4-(2-decoxyethoxy)butanoate
PubChem CID121469874
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Namedodecyl 4-(2-decoxyethoxy)butanoate
SMILESCCCCCCCCCCCCOC(=O)CCCOCCOCCCCCCCCCC
InChIInChI=1S/C28H56O4/c1-3-5-7-9-11-13-14-16-18-20-25-32-28(29)22-21-24-31-27-26-30-23-19-17-15-12-10-8-6-4-2/h3-27H2,1-2H3
InChIKeyGDMYVISZHDMMRM-UHFFFAOYSA-N
XLogP8.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252
nonyl 4-(2-pentoxyethoxy)butanoate
CID 121470464
octadecyl 4-(2-heptoxyethoxy)butanoate
CID 121469384
decyl 4-(2-decoxyethoxy)butanoate
CID 121470374
hexadecyl 4-(2-dodecoxyethoxy)butanoate
CID 121469473
tetradecyl 4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470338
hexyl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469353
heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469588
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-(2-decoxyethoxy)butanoate?
The IUPAC name of dodecyl 4-(2-decoxyethoxy)butanoate (CID 121469874) is dodecyl 4-(2-decoxyethoxy)butanoate.
What is the SMILES notation for dodecyl 4-(2-decoxyethoxy)butanoate?
The canonical SMILES for dodecyl 4-(2-decoxyethoxy)butanoate is CCCCCCCCCCCCOC(=O)CCCOCCOCCCCCCCCCC.
What is the InChIKey of dodecyl 4-(2-decoxyethoxy)butanoate?
The InChIKey is GDMYVISZHDMMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4/c1-3-5-7-9-11-13-14-16-18-20-25-32-28(29)22-21-24-31-27-26-30-23-19-17-15-12-10-8-6-4-2/h3-27H2,1-2H3.
What are the key properties of dodecyl 4-(2-decoxyethoxy)butanoate?
dodecyl 4-(2-decoxyethoxy)butanoate has a molecular weight of 456.75 g/mol, XLogP of 8.40, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-(2-decoxyethoxy)butanoate is sourced from PubChem (CID 121469874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).