tert-butyl 6-(4-pentoxybutoxy)hexanoate

C19H38O4 — CID 135210268

IUPACtert-butyl 6-(4-pentoxybutoxy)hexanoate
SMILESCCCCCOCCCCOCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C19H38O4/c1-5-6-9-14-21-16-11-12-17-22-15-10-7-8-13-18(20)23-19(2,3)4/h5-17H2,1-4H3
InChIKeyLMUMIWOCPAMLMR-UHFFFAOYSA-N
MW330.51 g/mol
LogP4.89
Rot. Bonds15

About tert-butyl 6-(4-pentoxybutoxy)hexanoate

tert-butyl 6-(4-pentoxybutoxy)hexanoate (PubChem CID 135210268) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is tert-butyl 6-(4-pentoxybutoxy)hexanoate.

Molecular Properties

Compound Nametert-butyl 6-(4-pentoxybutoxy)hexanoate
PubChem CID135210268
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Nametert-butyl 6-(4-pentoxybutoxy)hexanoate
SMILESCCCCCOCCCCOCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C19H38O4/c1-5-6-9-14-21-16-11-12-17-22-15-10-7-8-13-18(20)23-19(2,3)4/h5-17H2,1-4H3
InChIKeyLMUMIWOCPAMLMR-UHFFFAOYSA-N
XLogP4.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.89
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

tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl 2-(3-hexoxypropoxy)acetate
CID 122428498
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
octadecanoyl octadecaneperoxoate;1-octoxydodecane
CID 175159083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-pentoxybutoxy)hexanoate?
The IUPAC name of tert-butyl 6-(4-pentoxybutoxy)hexanoate (CID 135210268) is tert-butyl 6-(4-pentoxybutoxy)hexanoate.
What is the SMILES notation for tert-butyl 6-(4-pentoxybutoxy)hexanoate?
The canonical SMILES for tert-butyl 6-(4-pentoxybutoxy)hexanoate is CCCCCOCCCCOCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(4-pentoxybutoxy)hexanoate?
The InChIKey is LMUMIWOCPAMLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4/c1-5-6-9-14-21-16-11-12-17-22-15-10-7-8-13-18(20)23-19(2,3)4/h5-17H2,1-4H3.
What are the key properties of tert-butyl 6-(4-pentoxybutoxy)hexanoate?
tert-butyl 6-(4-pentoxybutoxy)hexanoate has a molecular weight of 330.51 g/mol, XLogP of 4.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-pentoxybutoxy)hexanoate is sourced from PubChem (CID 135210268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).