8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate

C24H48O4 — CID 121469699

IUPAC8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate
SMILESCCCCC(CC)COCCOCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C24H48O4/c1-5-7-15-23(6-2)21-27-20-19-26-17-13-16-24(25)28-18-12-10-8-9-11-14-22(3)4/h22-23H,5-21H2,1-4H3
InChIKeyYZDZVILJDUETTF-UHFFFAOYSA-N
MW400.64 g/mol
LogP6.56
Rot. Bonds21

About 8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate

8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate (PubChem CID 121469699) has the molecular formula C24H48O4 and a molecular weight of 400.64 g/mol. Its IUPAC name is 8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate.

Molecular Properties

Compound Name8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate
PubChem CID121469699
Molecular FormulaC24H48O4
Molecular Weight400.64 g/mol
Exact Mass400.36
IUPAC Name8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate
SMILESCCCCC(CC)COCCOCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C24H48O4/c1-5-7-15-23(6-2)21-27-20-19-26-17-13-16-24(25)28-18-12-10-8-9-11-14-22(3)4/h22-23H,5-21H2,1-4H3
InChIKeyYZDZVILJDUETTF-UHFFFAOYSA-N
XLogP6.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 56.56
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

16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469986
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469817
16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470253
7-methyloctyl 4-(2-undecoxyethoxy)butanoate
CID 140909659
7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 140909661
7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 140909679
tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469489
nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate
CID 121469477
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078

Frequently Asked Questions

What is the IUPAC name of 8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate?
The IUPAC name of 8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate (CID 121469699) is 8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate.
What is the SMILES notation for 8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate?
The canonical SMILES for 8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate is CCCCC(CC)COCCOCCCC(=O)OCCCCCCCC(C)C.
What is the InChIKey of 8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate?
The InChIKey is YZDZVILJDUETTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O4/c1-5-7-15-23(6-2)21-27-20-19-26-17-13-16-24(25)28-18-12-10-8-9-11-14-22(3)4/h22-23H,5-21H2,1-4H3.
What are the key properties of 8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate?
8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate has a molecular weight of 400.64 g/mol, XLogP of 6.56, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate is sourced from PubChem (CID 121469699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).