7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate

C23H46O6 — CID 140909679

IUPAC7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
SMILESCC(C)CCCCCCOC(=O)CCCOCCOCCOCCOCC(C)C
InChIInChI=1S/C23H46O6/c1-21(2)10-7-5-6-8-13-29-23(24)11-9-12-25-14-15-26-16-17-27-18-19-28-20-22(3)4/h21-22H,5-20H2,1-4H3
InChIKeyITQVGDVMSXKICS-UHFFFAOYSA-N
MW418.62 g/mol
LogP4.64
Rot. Bonds22

About 7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate

7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 140909679) has the molecular formula C23H46O6 and a molecular weight of 418.62 g/mol. Its IUPAC name is 7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
PubChem CID140909679
Molecular FormulaC23H46O6
Molecular Weight418.62 g/mol
Exact Mass418.33
IUPAC Name7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
SMILESCC(C)CCCCCCOC(=O)CCCOCCOCCOCCOCC(C)C
InChIInChI=1S/C23H46O6/c1-21(2)10-7-5-6-8-13-29-23(24)11-9-12-25-14-15-26-16-17-27-18-19-28-20-22(3)4/h21-22H,5-20H2,1-4H3
InChIKeyITQVGDVMSXKICS-UHFFFAOYSA-N
XLogP4.64
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.64
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

7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
8-methylnonyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470117
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
nonyl 4-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]butanoate
CID 121469477
7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 140909661
pentyl 4-[2-(2-methylpropoxy)ethoxy]butanoate
CID 121470032
16-methylheptadecyl 4-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469986
8-methylnonyl 4-[2-(2-ethylhexoxy)ethoxy]butanoate
CID 121469699
2-methylpropyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469854
14-methylpentadecyl 9-methyldecanoate
CID 139914480

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of 7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate (CID 140909679) is 7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for 7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for 7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate is CC(C)CCCCCCOC(=O)CCCOCCOCCOCCOCC(C)C.
What is the InChIKey of 7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate?
The InChIKey is ITQVGDVMSXKICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O6/c1-21(2)10-7-5-6-8-13-29-23(24)11-9-12-25-14-15-26-16-17-27-18-19-28-20-22(3)4/h21-22H,5-20H2,1-4H3.
What are the key properties of 7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate?
7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 418.62 g/mol, XLogP of 4.64, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 140909679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).