heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate

C26H50O5 — CID 91696026

IUPACheptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCCCCCCCCCCCOC(=O)COCC(=O)OCC(C)(C)C
InChIInChI=1S/C26H50O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-24(27)21-29-22-25(28)31-23-26(2,3)4/h5-23H2,1-4H3
InChIKeyYJXFUGFTIMTRNR-UHFFFAOYSA-N
MW442.68 g/mol
LogP7.01
Rot. Bonds21

About heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate

heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate (PubChem CID 91696026) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Nameheptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate
PubChem CID91696026
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Nameheptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCCCCCCCCCCCOC(=O)COCC(=O)OCC(C)(C)C
InChIInChI=1S/C26H50O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-24(27)21-29-22-25(28)31-23-26(2,3)4/h5-23H2,1-4H3
InChIKeyYJXFUGFTIMTRNR-UHFFFAOYSA-N
XLogP7.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.01
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 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
5-O-(2,2-dimethylpropyl) 1-O-tetradecyl pentanedioate
CID 91706597
tetradecyl 2-[2-(hydroxymethoxy)-2-oxoethoxy]acetate
CID 163950026
heptyl 2-(2-aminoethoxy)acetate
CID 79463419
heptyl 2-(2-methoxyethoxy)acetate
CID 18318708
pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693160
2,2-dimethylpropyl tetradecanoate
CID 14402139
nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
1-O-(2,2-dimethylpropyl) 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714541
4-O-(2,2-dimethylpropyl) 1-O-undecyl (E)-but-2-enedioate
CID 91695931

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate?
The IUPAC name of heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate (CID 91696026) is heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate?
The canonical SMILES for heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate is CCCCCCCCCCCCCCCCCOC(=O)COCC(=O)OCC(C)(C)C.
What is the InChIKey of heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate?
The InChIKey is YJXFUGFTIMTRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-24(27)21-29-22-25(28)31-23-26(2,3)4/h5-23H2,1-4H3.
What are the key properties of heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate?
heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate has a molecular weight of 442.68 g/mol, XLogP of 7.01, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91696026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).