nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate

C21H42O5 — CID 121469477

IUPACnonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCOC(=O)CCCOCCOCCOCC(C)C
InChIInChI=1S/C21H42O5/c1-4-5-6-7-8-9-10-14-26-21(22)12-11-13-23-15-16-24-17-18-25-19-20(2)3/h20H,4-19H2,1-3H3
InChIKeyPVPNQVZFOKZLNL-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.77
Rot. Bonds20

About nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate

nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate (PubChem CID 121469477) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Namenonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate
PubChem CID121469477
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Namenonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCOC(=O)CCCOCCOCCOCC(C)C
InChIInChI=1S/C21H42O5/c1-4-5-6-7-8-9-10-14-26-21(22)12-11-13-23-15-16-24-17-18-25-19-20(2)3/h20H,4-19H2,1-3H3
InChIKeyPVPNQVZFOKZLNL-UHFFFAOYSA-N
XLogP4.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-[2-(2-methylpropoxy)ethoxy]butanoate
CID 121470032
2-methylpropyl 4-(2-octoxyethoxy)butanoate
CID 121470140
2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470454
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
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

Frequently Asked Questions

What is the IUPAC name of nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate (CID 121469477) is nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate is CCCCCCCCCOC(=O)CCCOCCOCCOCC(C)C.
What is the InChIKey of nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate?
The InChIKey is PVPNQVZFOKZLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c1-4-5-6-7-8-9-10-14-26-21(22)12-11-13-23-15-16-24-17-18-25-19-20(2)3/h20H,4-19H2,1-3H3.
What are the key properties of nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate?
nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate has a molecular weight of 374.56 g/mol, XLogP of 4.77, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).