ethyl 2-butoxyoctadecanoate

C24H48O3 — CID 19427595

IUPACethyl 2-butoxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(OCCCC)C(=O)OCC
InChIInChI=1S/C24H48O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24(25)26-6-3)27-22-8-5-2/h23H,4-22H2,1-3H3
InChIKeyREBMJVHAJGUAKQ-UHFFFAOYSA-N
MW384.65 g/mol
LogP7.61
Rot. Bonds21

About ethyl 2-butoxyoctadecanoate

ethyl 2-butoxyoctadecanoate (PubChem CID 19427595) has the molecular formula C24H48O3 and a molecular weight of 384.65 g/mol. Its IUPAC name is ethyl 2-butoxyoctadecanoate.

Molecular Properties

Compound Nameethyl 2-butoxyoctadecanoate
PubChem CID19427595
Molecular FormulaC24H48O3
Molecular Weight384.65 g/mol
Exact Mass384.36
IUPAC Nameethyl 2-butoxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(OCCCC)C(=O)OCC
InChIInChI=1S/C24H48O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24(25)26-6-3)27-22-8-5-2/h23H,4-22H2,1-3H3
InChIKeyREBMJVHAJGUAKQ-UHFFFAOYSA-N
XLogP7.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.61
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxyoctadecanoate?
The IUPAC name of ethyl 2-butoxyoctadecanoate (CID 19427595) is ethyl 2-butoxyoctadecanoate.
What is the SMILES notation for ethyl 2-butoxyoctadecanoate?
The canonical SMILES for ethyl 2-butoxyoctadecanoate is CCCCCCCCCCCCCCCCC(OCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-butoxyoctadecanoate?
The InChIKey is REBMJVHAJGUAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24(25)26-6-3)27-22-8-5-2/h23H,4-22H2,1-3H3.
What are the key properties of ethyl 2-butoxyoctadecanoate?
ethyl 2-butoxyoctadecanoate has a molecular weight of 384.65 g/mol, XLogP of 7.61, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butoxyoctadecanoate is sourced from PubChem (CID 19427595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).