butyl 5-butoxyicosanoate

C28H56O3 — CID 15413163

IUPACbutyl 5-butoxyicosanoate
SMILESCCCCCCCCCCCCCCCC(CCCC(=O)OCCCC)OCCCC
InChIInChI=1S/C28H56O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-22-27(30-25-8-5-2)23-21-24-28(29)31-26-9-6-3/h27H,4-26H2,1-3H3
InChIKeyVLTVNHXQVKXSQE-UHFFFAOYSA-N
MW440.75 g/mol
LogP9.17
Rot. Bonds25

About butyl 5-butoxyicosanoate

butyl 5-butoxyicosanoate (PubChem CID 15413163) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is butyl 5-butoxyicosanoate.

Molecular Properties

Compound Namebutyl 5-butoxyicosanoate
PubChem CID15413163
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Namebutyl 5-butoxyicosanoate
SMILESCCCCCCCCCCCCCCCC(CCCC(=O)OCCCC)OCCCC
InChIInChI=1S/C28H56O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-22-27(30-25-8-5-2)23-21-24-28(29)31-26-9-6-3/h27H,4-26H2,1-3H3
InChIKeyVLTVNHXQVKXSQE-UHFFFAOYSA-N
XLogP9.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 5-butoxyicosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isopropyl Myristate
CID 8042
Isopropyl Palmitate
CID 8907
delta-Decalactone
CID 12810
delta-UNDECALACTONE
CID 61204
delta-Dodecalactone
CID 12844
Delta-Nonalactone
CID 18698
delta-TETRADECALACTONE
CID 520296
Methyl 5-acetoxyhexanoate
CID 526152
5-Hexadecanolide
CID 110976
5-Tridecanolide
CID 110977
Diisooctyl Adipate
CID 61022
Methyl 5-hydroxydecanoate
CID 14029718

Frequently Asked Questions

What is the IUPAC name of butyl 5-butoxyicosanoate?
The IUPAC name of butyl 5-butoxyicosanoate (CID 15413163) is butyl 5-butoxyicosanoate.
What is the SMILES notation for butyl 5-butoxyicosanoate?
The canonical SMILES for butyl 5-butoxyicosanoate is CCCCCCCCCCCCCCCC(CCCC(=O)OCCCC)OCCCC.
What is the InChIKey of butyl 5-butoxyicosanoate?
The InChIKey is VLTVNHXQVKXSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-22-27(30-25-8-5-2)23-21-24-28(29)31-26-9-6-3/h27H,4-26H2,1-3H3.
What are the key properties of butyl 5-butoxyicosanoate?
butyl 5-butoxyicosanoate has a molecular weight of 440.75 g/mol, XLogP of 9.17, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-butoxyicosanoate is sourced from PubChem (CID 15413163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).