2-propoxyethyl 3-octyltridecanoate

C26H52O3 — CID 23148822

IUPAC2-propoxyethyl 3-octyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)CC(=O)OCCOCCC
InChIInChI=1S/C26H52O3/c1-4-7-9-11-13-14-16-18-20-25(19-17-15-12-10-8-5-2)24-26(27)29-23-22-28-21-6-3/h25H,4-24H2,1-3H3
InChIKeyRXVKZIPILFGDCL-UHFFFAOYSA-N
MW412.70 g/mol
LogP8.24
Rot. Bonds23

About 2-propoxyethyl 3-octyltridecanoate

2-propoxyethyl 3-octyltridecanoate (PubChem CID 23148822) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is 2-propoxyethyl 3-octyltridecanoate.

Molecular Properties

Compound Name2-propoxyethyl 3-octyltridecanoate
PubChem CID23148822
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Name2-propoxyethyl 3-octyltridecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)CC(=O)OCCOCCC
InChIInChI=1S/C26H52O3/c1-4-7-9-11-13-14-16-18-20-25(19-17-15-12-10-8-5-2)24-26(27)29-23-22-28-21-6-3/h25H,4-24H2,1-3H3
InChIKeyRXVKZIPILFGDCL-UHFFFAOYSA-N
XLogP8.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
CID 87784440
2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate
CID 87784526
butyl 3-dodecylheptadecanoate
CID 23148765
azane;octyl 3-octylundecanoate
CID 175071049
nonyl 3-butyloctadecanoate
CID 175017137
2-butanoyloxyethyl 3-butylnonanoate
CID 174251847
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
ethyl 3-butylnonanoate
CID 131636821
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
butyl 3-aminooctanoate
CID 87883876
2-ethylhexyl 3-hexylundecanoate
CID 23148711
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 3-octyltridecanoate?
The IUPAC name of 2-propoxyethyl 3-octyltridecanoate (CID 23148822) is 2-propoxyethyl 3-octyltridecanoate.
What is the SMILES notation for 2-propoxyethyl 3-octyltridecanoate?
The canonical SMILES for 2-propoxyethyl 3-octyltridecanoate is CCCCCCCCCCC(CCCCCCCC)CC(=O)OCCOCCC.
What is the InChIKey of 2-propoxyethyl 3-octyltridecanoate?
The InChIKey is RXVKZIPILFGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3/c1-4-7-9-11-13-14-16-18-20-25(19-17-15-12-10-8-5-2)24-26(27)29-23-22-28-21-6-3/h25H,4-24H2,1-3H3.
What are the key properties of 2-propoxyethyl 3-octyltridecanoate?
2-propoxyethyl 3-octyltridecanoate has a molecular weight of 412.70 g/mol, XLogP of 8.24, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 3-octyltridecanoate is sourced from PubChem (CID 23148822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).