hexyl 2-(2-nonoxy-2-oxoethoxy)acetate

C19H36O5 — CID 91709730

IUPAChexyl 2-(2-nonoxy-2-oxoethoxy)acetate
SMILESCCCCCCCCCOC(=O)COCC(=O)OCCCCCC
InChIInChI=1S/C19H36O5/c1-3-5-7-9-10-11-13-15-24-19(21)17-22-16-18(20)23-14-12-8-6-4-2/h3-17H2,1-2H3
InChIKeyMSNDJEMOMNKMCT-UHFFFAOYSA-N
MW344.49 g/mol
LogP4.42
Rot. Bonds17

About hexyl 2-(2-nonoxy-2-oxoethoxy)acetate

hexyl 2-(2-nonoxy-2-oxoethoxy)acetate (PubChem CID 91709730) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is hexyl 2-(2-nonoxy-2-oxoethoxy)acetate.

Molecular Properties

Compound Namehexyl 2-(2-nonoxy-2-oxoethoxy)acetate
PubChem CID91709730
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Namehexyl 2-(2-nonoxy-2-oxoethoxy)acetate
SMILESCCCCCCCCCOC(=O)COCC(=O)OCCCCCC
InChIInChI=1S/C19H36O5/c1-3-5-7-9-10-11-13-15-24-19(21)17-22-16-18(20)23-14-12-8-6-4-2/h3-17H2,1-2H3
InChIKeyMSNDJEMOMNKMCT-UHFFFAOYSA-N
XLogP4.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.42
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

tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
tetradecyl 2-[2-(hydroxymethoxy)-2-oxoethoxy]acetate
CID 163950026
heptyl 2-(2-aminoethoxy)acetate
CID 79463419
heptyl 2-(2-methoxyethoxy)acetate
CID 18318708
heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate
CID 91696026
nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
CID 91691613
undecyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
CID 91714814
octyl 2-sulfooxyacetate
CID 18955141
dodecyl 2-sulfooxyacetate
CID 18955024
butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669
undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate
CID 91714812

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(2-nonoxy-2-oxoethoxy)acetate?
The IUPAC name of hexyl 2-(2-nonoxy-2-oxoethoxy)acetate (CID 91709730) is hexyl 2-(2-nonoxy-2-oxoethoxy)acetate.
What is the SMILES notation for hexyl 2-(2-nonoxy-2-oxoethoxy)acetate?
The canonical SMILES for hexyl 2-(2-nonoxy-2-oxoethoxy)acetate is CCCCCCCCCOC(=O)COCC(=O)OCCCCCC.
What is the InChIKey of hexyl 2-(2-nonoxy-2-oxoethoxy)acetate?
The InChIKey is MSNDJEMOMNKMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/c1-3-5-7-9-10-11-13-15-24-19(21)17-22-16-18(20)23-14-12-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of hexyl 2-(2-nonoxy-2-oxoethoxy)acetate?
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate has a molecular weight of 344.49 g/mol, XLogP of 4.42, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(2-nonoxy-2-oxoethoxy)acetate is sourced from PubChem (CID 91709730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).