butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene

C20H32O5 — CID 67946449

IUPACbutyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene
SMILESCCCCOC(=O)CCCOCCOC(C)=O.Cc1ccc(C)cc1
InChIInChI=1S/C12H22O5.C8H10/c1-3-4-8-17-12(14)6-5-7-15-9-10-16-11(2)13;1-7-3-5-8(2)6-4-7/h3-10H2,1-2H3;3-6H,1-2H3
InChIKeyAMXBSRJXEPVHMC-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.99
Rot. Bonds10

About butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene

butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene (PubChem CID 67946449) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene.

Molecular Properties

Compound Namebutyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene
PubChem CID67946449
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namebutyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene
SMILESCCCCOC(=O)CCCOCCOC(C)=O.Cc1ccc(C)cc1
InChIInChI=1S/C12H22O5.C8H10/c1-3-4-8-17-12(14)6-5-7-15-9-10-16-11(2)13;1-7-3-5-8(2)6-4-7/h3-10H2,1-2H3;3-6H,1-2H3
InChIKeyAMXBSRJXEPVHMC-UHFFFAOYSA-N
XLogP3.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.99
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

3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469559
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779
pentyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469616
2-(2-butoxyethoxy)ethyl acetate;methane
CID 87739734
2-butoxyethyl acetate;silver
CID 87311971
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene?
The IUPAC name of butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene (CID 67946449) is butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene.
What is the SMILES notation for butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene?
The canonical SMILES for butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene is CCCCOC(=O)CCCOCCOC(C)=O.Cc1ccc(C)cc1.
What is the InChIKey of butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene?
The InChIKey is AMXBSRJXEPVHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5.C8H10/c1-3-4-8-17-12(14)6-5-7-15-9-10-16-11(2)13;1-7-3-5-8(2)6-4-7/h3-10H2,1-2H3;3-6H,1-2H3.
What are the key properties of butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene?
butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene has a molecular weight of 352.47 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-acetyloxyethoxy)butanoate;1,4-xylene is sourced from PubChem (CID 67946449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).