2-butoxyethyl octadecanoate;butyl octadecanoate

C46H92O5 — CID 162130096

IUPAC2-butoxyethyl octadecanoate;butyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC.CCCCCCCCCCCCCCCCCC(=O)OCCOCCCC
InChIInChI=1S/C24H48O3.C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-23H2,1-2H3;3-21H2,1-2H3
InChIKeyZINWIMACMDZROZ-UHFFFAOYSA-N
MW725.24 g/mol
LogP15.20
Rot. Bonds41

About 2-butoxyethyl octadecanoate;butyl octadecanoate

2-butoxyethyl octadecanoate;butyl octadecanoate (PubChem CID 162130096) has the molecular formula C46H92O5 and a molecular weight of 725.24 g/mol. Its IUPAC name is 2-butoxyethyl octadecanoate;butyl octadecanoate.

Molecular Properties

Compound Name2-butoxyethyl octadecanoate;butyl octadecanoate
PubChem CID162130096
Molecular FormulaC46H92O5
Molecular Weight725.24 g/mol
Exact Mass724.69
IUPAC Name2-butoxyethyl octadecanoate;butyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC.CCCCCCCCCCCCCCCCCC(=O)OCCOCCCC
InChIInChI=1S/C24H48O3.C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-23H2,1-2H3;3-21H2,1-2H3
InChIKeyZINWIMACMDZROZ-UHFFFAOYSA-N
XLogP15.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.24
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-dodecoxyethyl octadecanoate
CID 23042460
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl octadecanoate;butyl octadecanoate?
The IUPAC name of 2-butoxyethyl octadecanoate;butyl octadecanoate (CID 162130096) is 2-butoxyethyl octadecanoate;butyl octadecanoate.
What is the SMILES notation for 2-butoxyethyl octadecanoate;butyl octadecanoate?
The canonical SMILES for 2-butoxyethyl octadecanoate;butyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCC.CCCCCCCCCCCCCCCCCC(=O)OCCOCCCC.
What is the InChIKey of 2-butoxyethyl octadecanoate;butyl octadecanoate?
The InChIKey is ZINWIMACMDZROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O3.C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-23H2,1-2H3;3-21H2,1-2H3.
What are the key properties of 2-butoxyethyl octadecanoate;butyl octadecanoate?
2-butoxyethyl octadecanoate;butyl octadecanoate has a molecular weight of 725.24 g/mol, XLogP of 15.20, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl octadecanoate;butyl octadecanoate is sourced from PubChem (CID 162130096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).