4-butanoyloxybutyl 4-ethyloctanoate

C18H34O4 — CID 176849510

IUPAC4-butanoyloxybutyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCCCCOC(=O)CCC
InChIInChI=1S/C18H34O4/c1-4-7-11-16(6-3)12-13-18(20)22-15-9-8-14-21-17(19)10-5-2/h16H,4-15H2,1-3H3
InChIKeyLHNQSBPKZVCDTQ-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.65
Rot. Bonds14

About 4-butanoyloxybutyl 4-ethyloctanoate

4-butanoyloxybutyl 4-ethyloctanoate (PubChem CID 176849510) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-butanoyloxybutyl 4-ethyloctanoate.

Molecular Properties

Compound Name4-butanoyloxybutyl 4-ethyloctanoate
PubChem CID176849510
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name4-butanoyloxybutyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCCCCOC(=O)CCC
InChIInChI=1S/C18H34O4/c1-4-7-11-16(6-3)12-13-18(20)22-15-9-8-14-21-17(19)10-5-2/h16H,4-15H2,1-3H3
InChIKeyLHNQSBPKZVCDTQ-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 4-ethyloctadecanedioate
CID 87117289
7-ethylhexadecyl hexanoate
CID 141147025
3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid
CID 57094681
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594
bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate
CID 89462623
pentyl butanoate
CID 10890
bis(6-methylheptyl) 4-ethyltridecanedioate
CID 87116324
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
2-propan-2-yloxyethyl 4-ethyloctadecanoate
CID 166965174

Frequently Asked Questions

What is the IUPAC name of 4-butanoyloxybutyl 4-ethyloctanoate?
The IUPAC name of 4-butanoyloxybutyl 4-ethyloctanoate (CID 176849510) is 4-butanoyloxybutyl 4-ethyloctanoate.
What is the SMILES notation for 4-butanoyloxybutyl 4-ethyloctanoate?
The canonical SMILES for 4-butanoyloxybutyl 4-ethyloctanoate is CCCCC(CC)CCC(=O)OCCCCOC(=O)CCC.
What is the InChIKey of 4-butanoyloxybutyl 4-ethyloctanoate?
The InChIKey is LHNQSBPKZVCDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-7-11-16(6-3)12-13-18(20)22-15-9-8-14-21-17(19)10-5-2/h16H,4-15H2,1-3H3.
What are the key properties of 4-butanoyloxybutyl 4-ethyloctanoate?
4-butanoyloxybutyl 4-ethyloctanoate has a molecular weight of 314.47 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyloxybutyl 4-ethyloctanoate is sourced from PubChem (CID 176849510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).