propan-2-yl 4-(2-dodecoxyethoxy)butanoate

C21H42O4 — CID 121469783

IUPACpropan-2-yl 4-(2-dodecoxyethoxy)butanoate
SMILESCCCCCCCCCCCCOCCOCCCC(=O)OC(C)C
InChIInChI=1S/C21H42O4/c1-4-5-6-7-8-9-10-11-12-13-16-23-18-19-24-17-14-15-21(22)25-20(2)3/h20H,4-19H2,1-3H3
InChIKeyYKLJZTYCICUXME-UHFFFAOYSA-N
MW358.56 g/mol
LogP5.67
Rot. Bonds19

About propan-2-yl 4-(2-dodecoxyethoxy)butanoate

propan-2-yl 4-(2-dodecoxyethoxy)butanoate (PubChem CID 121469783) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is propan-2-yl 4-(2-dodecoxyethoxy)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-dodecoxyethoxy)butanoate
PubChem CID121469783
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Namepropan-2-yl 4-(2-dodecoxyethoxy)butanoate
SMILESCCCCCCCCCCCCOCCOCCCC(=O)OC(C)C
InChIInChI=1S/C21H42O4/c1-4-5-6-7-8-9-10-11-12-13-16-23-18-19-24-17-14-15-21(22)25-20(2)3/h20H,4-19H2,1-3H3
InChIKeyYKLJZTYCICUXME-UHFFFAOYSA-N
XLogP5.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-(2-dodecoxyethoxy)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

propan-2-yl 4-[2-(2-hexoxyethoxy)ethoxy]butanoate
CID 121469801
propan-2-yl 5-propoxypentanoate
CID 134561604
propan-2-yl 4-(2-ethoxyethoxy)butanoate
CID 121470224
octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469685
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
propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-dodecoxyethoxy)butanoate?
The IUPAC name of propan-2-yl 4-(2-dodecoxyethoxy)butanoate (CID 121469783) is propan-2-yl 4-(2-dodecoxyethoxy)butanoate.
What is the SMILES notation for propan-2-yl 4-(2-dodecoxyethoxy)butanoate?
The canonical SMILES for propan-2-yl 4-(2-dodecoxyethoxy)butanoate is CCCCCCCCCCCCOCCOCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(2-dodecoxyethoxy)butanoate?
The InChIKey is YKLJZTYCICUXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-4-5-6-7-8-9-10-11-12-13-16-23-18-19-24-17-14-15-21(22)25-20(2)3/h20H,4-19H2,1-3H3.
What are the key properties of propan-2-yl 4-(2-dodecoxyethoxy)butanoate?
propan-2-yl 4-(2-dodecoxyethoxy)butanoate has a molecular weight of 358.56 g/mol, XLogP of 5.67, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-dodecoxyethoxy)butanoate is sourced from PubChem (CID 121469783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).