ethyl 16-butoxyhexadecanoate

C22H44O3 — CID 56991029

IUPACethyl 16-butoxyhexadecanoate
SMILESCCCCOCCCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C22H44O3/c1-3-5-20-24-21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22(23)25-4-2/h3-21H2,1-2H3
InChIKeyKLIVQVCXFVXPCF-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.83
Rot. Bonds20

About ethyl 16-butoxyhexadecanoate

ethyl 16-butoxyhexadecanoate (PubChem CID 56991029) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is ethyl 16-butoxyhexadecanoate.

Molecular Properties

Compound Nameethyl 16-butoxyhexadecanoate
PubChem CID56991029
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Nameethyl 16-butoxyhexadecanoate
SMILESCCCCOCCCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C22H44O3/c1-3-5-20-24-21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22(23)25-4-2/h3-21H2,1-2H3
InChIKeyKLIVQVCXFVXPCF-UHFFFAOYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121469676
ethyl 10-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]decanoate
CID 118671454
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
pentakis(ethyl octanoate);hexane
CID 173194775
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl tetradecanoate
CID 89052756
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732

Frequently Asked Questions

What is the IUPAC name of ethyl 16-butoxyhexadecanoate?
The IUPAC name of ethyl 16-butoxyhexadecanoate (CID 56991029) is ethyl 16-butoxyhexadecanoate.
What is the SMILES notation for ethyl 16-butoxyhexadecanoate?
The canonical SMILES for ethyl 16-butoxyhexadecanoate is CCCCOCCCCCCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 16-butoxyhexadecanoate?
The InChIKey is KLIVQVCXFVXPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-3-5-20-24-21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22(23)25-4-2/h3-21H2,1-2H3.
What are the key properties of ethyl 16-butoxyhexadecanoate?
ethyl 16-butoxyhexadecanoate has a molecular weight of 356.59 g/mol, XLogP of 6.83, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-butoxyhexadecanoate is sourced from PubChem (CID 56991029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).