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

C27H54O4 — CID 121470078

IUPAChexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCC(C)C
InChIInChI=1S/C27H54O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(28)19-18-21-29-24-25-30-23-20-26(2)3/h26H,4-25H2,1-3H3
InChIKeyAZTOEYDJNZKMFM-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.87
Rot. Bonds25

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

hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate (PubChem CID 121470078) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate.

Molecular Properties

Compound Namehexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
PubChem CID121470078
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Namehexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCC(C)C
InChIInChI=1S/C27H54O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(28)19-18-21-29-24-25-30-23-20-26(2)3/h26H,4-25H2,1-3H3
InChIKeyAZTOEYDJNZKMFM-UHFFFAOYSA-N
XLogP7.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.87
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
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
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 hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
The IUPAC name of hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate (CID 121470078) is hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate.
What is the SMILES notation for hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
The canonical SMILES for hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate is CCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCC(C)C.
What is the InChIKey of hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
The InChIKey is AZTOEYDJNZKMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(28)19-18-21-29-24-25-30-23-20-26(2)3/h26H,4-25H2,1-3H3.
What are the key properties of hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate has a molecular weight of 442.73 g/mol, XLogP of 7.87, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate is sourced from PubChem (CID 121470078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).