2-methylpropyl 4-(2-octoxyethoxy)butanoate

C18H36O4 — CID 121470140

IUPAC2-methylpropyl 4-(2-octoxyethoxy)butanoate
SMILESCCCCCCCCOCCOCCCC(=O)OCC(C)C
InChIInChI=1S/C18H36O4/c1-4-5-6-7-8-9-12-20-14-15-21-13-10-11-18(19)22-16-17(2)3/h17H,4-16H2,1-3H3
InChIKeyIDFFTKSWDHFWMG-UHFFFAOYSA-N
MW316.48 g/mol
LogP4.36
Rot. Bonds16

About 2-methylpropyl 4-(2-octoxyethoxy)butanoate

2-methylpropyl 4-(2-octoxyethoxy)butanoate (PubChem CID 121470140) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 2-methylpropyl 4-(2-octoxyethoxy)butanoate.

Molecular Properties

Compound Name2-methylpropyl 4-(2-octoxyethoxy)butanoate
PubChem CID121470140
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name2-methylpropyl 4-(2-octoxyethoxy)butanoate
SMILESCCCCCCCCOCCOCCCC(=O)OCC(C)C
InChIInChI=1S/C18H36O4/c1-4-5-6-7-8-9-12-20-14-15-21-13-10-11-18(19)22-16-17(2)3/h17H,4-16H2,1-3H3
InChIKeyIDFFTKSWDHFWMG-UHFFFAOYSA-N
XLogP4.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 54.36
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

2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470454
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-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
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-octoxyethoxy)butanoate?
The IUPAC name of 2-methylpropyl 4-(2-octoxyethoxy)butanoate (CID 121470140) is 2-methylpropyl 4-(2-octoxyethoxy)butanoate.
What is the SMILES notation for 2-methylpropyl 4-(2-octoxyethoxy)butanoate?
The canonical SMILES for 2-methylpropyl 4-(2-octoxyethoxy)butanoate is CCCCCCCCOCCOCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-(2-octoxyethoxy)butanoate?
The InChIKey is IDFFTKSWDHFWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-4-5-6-7-8-9-12-20-14-15-21-13-10-11-18(19)22-16-17(2)3/h17H,4-16H2,1-3H3.
What are the key properties of 2-methylpropyl 4-(2-octoxyethoxy)butanoate?
2-methylpropyl 4-(2-octoxyethoxy)butanoate has a molecular weight of 316.48 g/mol, XLogP of 4.36, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(2-octoxyethoxy)butanoate is sourced from PubChem (CID 121470140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).