butyl octadecanoate;2-(2-hydroxyethoxy)ethanol

C26H54O5 — CID 23498291

IUPACbutyl octadecanoate;2-(2-hydroxyethoxy)ethanol
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC.OCCOCCO
InChIInChI=1S/C22H44O2.C4H10O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;5-1-3-7-4-2-6/h3-21H2,1-2H3;5-6H,1-4H2
InChIKeyWKRRKPRGXGTXBK-UHFFFAOYSA-N
MW446.71 g/mol
LogP6.58
Rot. Bonds23

About butyl octadecanoate;2-(2-hydroxyethoxy)ethanol

butyl octadecanoate;2-(2-hydroxyethoxy)ethanol (PubChem CID 23498291) has the molecular formula C26H54O5 and a molecular weight of 446.71 g/mol. Its IUPAC name is butyl octadecanoate;2-(2-hydroxyethoxy)ethanol.

Molecular Properties

Compound Namebutyl octadecanoate;2-(2-hydroxyethoxy)ethanol
PubChem CID23498291
Molecular FormulaC26H54O5
Molecular Weight446.71 g/mol
Exact Mass446.40
IUPAC Namebutyl octadecanoate;2-(2-hydroxyethoxy)ethanol
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCC.OCCOCCO
InChIInChI=1S/C22H44O2.C4H10O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;5-1-3-7-4-2-6/h3-21H2,1-2H3;5-6H,1-4H2
InChIKeyWKRRKPRGXGTXBK-UHFFFAOYSA-N
XLogP6.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139594206
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139595493
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139595421
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139596714
2-[2-(2-hydroxyethoxy)ethoxy]ethyl icosanoate
CID 176892143
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hexadecanoate
CID 139595451
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
butyl dodecanoate;stannane
CID 173127459
butyl pentacosanoate
CID 54548273
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096

Frequently Asked Questions

What is the IUPAC name of butyl octadecanoate;2-(2-hydroxyethoxy)ethanol?
The IUPAC name of butyl octadecanoate;2-(2-hydroxyethoxy)ethanol (CID 23498291) is butyl octadecanoate;2-(2-hydroxyethoxy)ethanol.
What is the SMILES notation for butyl octadecanoate;2-(2-hydroxyethoxy)ethanol?
The canonical SMILES for butyl octadecanoate;2-(2-hydroxyethoxy)ethanol is CCCCCCCCCCCCCCCCCC(=O)OCCCC.OCCOCCO.
What is the InChIKey of butyl octadecanoate;2-(2-hydroxyethoxy)ethanol?
The InChIKey is WKRRKPRGXGTXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C4H10O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;5-1-3-7-4-2-6/h3-21H2,1-2H3;5-6H,1-4H2.
What are the key properties of butyl octadecanoate;2-(2-hydroxyethoxy)ethanol?
butyl octadecanoate;2-(2-hydroxyethoxy)ethanol has a molecular weight of 446.71 g/mol, XLogP of 6.58, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl octadecanoate;2-(2-hydroxyethoxy)ethanol is sourced from PubChem (CID 23498291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).