2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate

C21H42O6 — CID 121470454

IUPAC2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCOCCOCCOCCOCCCC(=O)OCC(C)C
InChIInChI=1S/C21H42O6/c1-4-5-6-7-8-11-23-13-15-25-17-18-26-16-14-24-12-9-10-21(22)27-19-20(2)3/h20H,4-19H2,1-3H3
InChIKeyDZGOFYXOTWHLLX-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.00
Rot. Bonds21

About 2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate

2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 121470454) has the molecular formula C21H42O6 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
PubChem CID121470454
Molecular FormulaC21H42O6
Molecular Weight390.56 g/mol
Exact Mass390.30
IUPAC Name2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCOCCOCCOCCOCCCC(=O)OCC(C)C
InChIInChI=1S/C21H42O6/c1-4-5-6-7-8-11-23-13-15-25-17-18-26-16-14-24-12-9-10-21(22)27-19-20(2)3/h20H,4-19H2,1-3H3
InChIKeyDZGOFYXOTWHLLX-UHFFFAOYSA-N
XLogP4.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-(2-octoxyethoxy)butanoate
CID 121470140
nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate
CID 121469477
pentyl 4-[2-(2-methylpropoxy)ethoxy]butanoate
CID 121470032
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
2-methylpropyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469854
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
hexadecyl 4-(2-dodecoxyethoxy)butanoate
CID 121469473
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of 2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate (CID 121470454) is 2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for 2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for 2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate is CCCCCCCOCCOCCOCCOCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate?
The InChIKey is DZGOFYXOTWHLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O6/c1-4-5-6-7-8-11-23-13-15-25-17-18-26-16-14-24-12-9-10-21(22)27-19-20(2)3/h20H,4-19H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate?
2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 390.56 g/mol, XLogP of 4.00, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121470454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).