tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate

C25H50O4 — CID 121470060

IUPACtetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCOCCOCCC(C)C
InChIInChI=1S/C25H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(26)17-16-19-27-22-23-28-21-18-24(2)3/h24H,4-23H2,1-3H3
InChIKeyMZUNSHRTHJSFLP-UHFFFAOYSA-N
MW414.67 g/mol
LogP7.09
Rot. Bonds23

About tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate

tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate (PubChem CID 121470060) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate.

Molecular Properties

Compound Nametetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
PubChem CID121470060
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Nametetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCCOCCOCCC(C)C
InChIInChI=1S/C25H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(26)17-16-19-27-22-23-28-21-18-24(2)3/h24H,4-23H2,1-3H3
InChIKeyMZUNSHRTHJSFLP-UHFFFAOYSA-N
XLogP7.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 57.09
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

tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469489
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078
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-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121470462
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

Frequently Asked Questions

What is the IUPAC name of tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
The IUPAC name of tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate (CID 121470060) is tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate.
What is the SMILES notation for tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
The canonical SMILES for tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate is CCCCCCCCCCCCCCOC(=O)CCCOCCOCCC(C)C.
What is the InChIKey of tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
The InChIKey is MZUNSHRTHJSFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(26)17-16-19-27-22-23-28-21-18-24(2)3/h24H,4-23H2,1-3H3.
What are the key properties of tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate has a molecular weight of 414.67 g/mol, XLogP of 7.09, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate is sourced from PubChem (CID 121470060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).