propyl 3-(3-octoxy-3-oxopropoxy)propanoate

C17H32O5 — CID 101454234

IUPACpropyl 3-(3-octoxy-3-oxopropoxy)propanoate
SMILESCCCCCCCCOC(=O)CCOCCC(=O)OCCC
InChIInChI=1S/C17H32O5/c1-3-5-6-7-8-9-13-22-17(19)11-15-20-14-10-16(18)21-12-4-2/h3-15H2,1-2H3
InChIKeyBJUQCYPRXRFLOR-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.64
Rot. Bonds15

About propyl 3-(3-octoxy-3-oxopropoxy)propanoate

propyl 3-(3-octoxy-3-oxopropoxy)propanoate (PubChem CID 101454234) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is propyl 3-(3-octoxy-3-oxopropoxy)propanoate.

Molecular Properties

Compound Namepropyl 3-(3-octoxy-3-oxopropoxy)propanoate
PubChem CID101454234
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Namepropyl 3-(3-octoxy-3-oxopropoxy)propanoate
SMILESCCCCCCCCOC(=O)CCOCCC(=O)OCCC
InChIInChI=1S/C17H32O5/c1-3-5-6-7-8-9-13-22-17(19)11-15-20-14-10-16(18)21-12-4-2/h3-15H2,1-2H3
InChIKeyBJUQCYPRXRFLOR-UHFFFAOYSA-N
XLogP3.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.64
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

hexyl 3-heptoxypropanoate
CID 101325522
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
propyl 4-(2-nonoxyethoxy)butanoate
CID 121469405
propyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470201
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809

Frequently Asked Questions

What is the IUPAC name of propyl 3-(3-octoxy-3-oxopropoxy)propanoate?
The IUPAC name of propyl 3-(3-octoxy-3-oxopropoxy)propanoate (CID 101454234) is propyl 3-(3-octoxy-3-oxopropoxy)propanoate.
What is the SMILES notation for propyl 3-(3-octoxy-3-oxopropoxy)propanoate?
The canonical SMILES for propyl 3-(3-octoxy-3-oxopropoxy)propanoate is CCCCCCCCOC(=O)CCOCCC(=O)OCCC.
What is the InChIKey of propyl 3-(3-octoxy-3-oxopropoxy)propanoate?
The InChIKey is BJUQCYPRXRFLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-3-5-6-7-8-9-13-22-17(19)11-15-20-14-10-16(18)21-12-4-2/h3-15H2,1-2H3.
What are the key properties of propyl 3-(3-octoxy-3-oxopropoxy)propanoate?
propyl 3-(3-octoxy-3-oxopropoxy)propanoate has a molecular weight of 316.44 g/mol, XLogP of 3.64, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(3-octoxy-3-oxopropoxy)propanoate is sourced from PubChem (CID 101454234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).