octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate

C26H52O5 — CID 121469685

IUPACoctan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCOCCOCCOCCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C26H52O5/c1-4-6-8-10-11-12-13-15-19-28-21-23-30-24-22-29-20-16-18-26(27)31-25(3)17-14-9-7-5-2/h25H,4-24H2,1-3H3
InChIKeyYIYADZCPVUETSL-UHFFFAOYSA-N
MW444.70 g/mol
LogP6.86
Rot. Bonds25

About octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate

octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate (PubChem CID 121469685) has the molecular formula C26H52O5 and a molecular weight of 444.70 g/mol. Its IUPAC name is octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Nameoctan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
PubChem CID121469685
Molecular FormulaC26H52O5
Molecular Weight444.70 g/mol
Exact Mass444.38
IUPAC Nameoctan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCCCOCCOCCOCCCC(=O)OC(C)CCCCCC
InChIInChI=1S/C26H52O5/c1-4-6-8-10-11-12-13-15-19-28-21-23-30-24-22-29-20-16-18-26(27)31-25(3)17-14-9-7-5-2/h25H,4-24H2,1-3H3
InChIKeyYIYADZCPVUETSL-UHFFFAOYSA-N
XLogP6.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptan-2-yl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470189
heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121470234
octan-2-yl 4-(2-nonoxyethoxy)butanoate
CID 121469741
heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469872
octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469926
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
octatriacontan-2-yl dodecanoate
CID 174214599
propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate?
The IUPAC name of octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate (CID 121469685) is octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate?
The canonical SMILES for octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate is CCCCCCCCCCOCCOCCOCCCC(=O)OC(C)CCCCCC.
What is the InChIKey of octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate?
The InChIKey is YIYADZCPVUETSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O5/c1-4-6-8-10-11-12-13-15-19-28-21-23-30-24-22-29-20-16-18-26(27)31-25(3)17-14-9-7-5-2/h25H,4-24H2,1-3H3.
What are the key properties of octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate?
octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate has a molecular weight of 444.70 g/mol, XLogP of 6.86, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121469685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).