octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate

C21H32O5 — CID 91710114

IUPACoctyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
SMILESCCCCCCCCOC(=O)COCC(=O)OCCCc1ccccc1
InChIInChI=1S/C21H32O5/c1-2-3-4-5-6-10-15-25-20(22)17-24-18-21(23)26-16-11-14-19-12-8-7-9-13-19/h7-9,12-13H,2-6,10-11,14-18H2,1H3
InChIKeyFEPLBBHBUDRBAJ-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.08
Rot. Bonds15

About octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate

octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate (PubChem CID 91710114) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate.

Molecular Properties

Compound Nameoctyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
PubChem CID91710114
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Nameoctyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
SMILESCCCCCCCCOC(=O)COCC(=O)OCCCc1ccccc1
InChIInChI=1S/C21H32O5/c1-2-3-4-5-6-10-15-25-20(22)17-24-18-21(23)26-16-11-14-19-12-8-7-9-13-19/h7-9,12-13H,2-6,10-11,14-18H2,1H3
InChIKeyFEPLBBHBUDRBAJ-UHFFFAOYSA-N
XLogP4.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.08
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

1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
heptyl 7-phenylheptyl carbonate
CID 67251382
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
3-phenylpropyl 2-heptylundecanoate
CID 129279131
3-decoxypropylbenzene
CID 150065328

Frequently Asked Questions

What is the IUPAC name of octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate?
The IUPAC name of octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate (CID 91710114) is octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate.
What is the SMILES notation for octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate?
The canonical SMILES for octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate is CCCCCCCCOC(=O)COCC(=O)OCCCc1ccccc1.
What is the InChIKey of octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate?
The InChIKey is FEPLBBHBUDRBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-2-3-4-5-6-10-15-25-20(22)17-24-18-21(23)26-16-11-14-19-12-8-7-9-13-19/h7-9,12-13H,2-6,10-11,14-18H2,1H3.
What are the key properties of octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate?
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate has a molecular weight of 364.48 g/mol, XLogP of 4.08, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate is sourced from PubChem (CID 91710114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).