undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate

C23H44O5 — CID 91714812

IUPACundecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate
SMILESCCCCCCCCCCCOC(=O)COCC(=O)OC(CCC)CCCC
InChIInChI=1S/C23H44O5/c1-4-7-9-10-11-12-13-14-15-18-27-22(24)19-26-20-23(25)28-21(16-6-3)17-8-5-2/h21H,4-20H2,1-3H3
InChIKeyYVDZUAMERWIAPO-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.98
Rot. Bonds20

About undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate

undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate (PubChem CID 91714812) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate.

Molecular Properties

Compound Nameundecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate
PubChem CID91714812
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Nameundecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate
SMILESCCCCCCCCCCCOC(=O)COCC(=O)OC(CCC)CCCC
InChIInChI=1S/C23H44O5/c1-4-7-9-10-11-12-13-14-15-18-27-22(24)19-26-20-23(25)28-21(16-6-3)17-8-5-2/h21H,4-20H2,1-3H3
InChIKeyYVDZUAMERWIAPO-UHFFFAOYSA-N
XLogP5.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.98
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-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
3-O-heptan-4-yl 1-O-octyl propanedioate
CID 91703951
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
undecyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
CID 91714814
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
tetradecyl 2-[2-(hydroxymethoxy)-2-oxoethoxy]acetate
CID 163950026
octan-4-yl octadecanoate
CID 57168711

Frequently Asked Questions

What is the IUPAC name of undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate?
The IUPAC name of undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate (CID 91714812) is undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate.
What is the SMILES notation for undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate?
The canonical SMILES for undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate is CCCCCCCCCCCOC(=O)COCC(=O)OC(CCC)CCCC.
What is the InChIKey of undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate?
The InChIKey is YVDZUAMERWIAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-4-7-9-10-11-12-13-14-15-18-27-22(24)19-26-20-23(25)28-21(16-6-3)17-8-5-2/h21H,4-20H2,1-3H3.
What are the key properties of undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate?
undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate has a molecular weight of 400.60 g/mol, XLogP of 5.98, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate is sourced from PubChem (CID 91714812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).