decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate

C24H46O5 — CID 91714977

IUPACdecyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCCCCOC(=O)COCC(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C24H46O5/c1-5-6-7-8-9-10-11-12-17-28-23(25)19-27-20-24(26)29-18-16-22(4)15-13-14-21(2)3/h21-22H,5-20H2,1-4H3
InChIKeyZJYYDBXWSFPAKM-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.08
Rot. Bonds20

About decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate

decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate (PubChem CID 91714977) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namedecyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate
PubChem CID91714977
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Namedecyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate
SMILESCCCCCCCCCCOC(=O)COCC(=O)OCCC(C)CCCC(C)C
InChIInChI=1S/C24H46O5/c1-5-6-7-8-9-10-11-12-17-28-23(25)19-27-20-24(26)29-18-16-22(4)15-13-14-21(2)3/h21-22H,5-20H2,1-4H3
InChIKeyZJYYDBXWSFPAKM-UHFFFAOYSA-N
XLogP6.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.08
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

7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
CID 91691613
3,7-dimethyloctyl pentanoate
CID 3022687
1-O-(3,7-dimethyloctyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91691790
7-methyloctyl 2-ethoxyacetate
CID 175943194
3,7,11-trimethyldodecyl (E)-octadec-9-enoate
CID 166045700
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254

Frequently Asked Questions

What is the IUPAC name of decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate?
The IUPAC name of decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate (CID 91714977) is decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate?
The canonical SMILES for decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate is CCCCCCCCCCOC(=O)COCC(=O)OCCC(C)CCCC(C)C.
What is the InChIKey of decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate?
The InChIKey is ZJYYDBXWSFPAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5/c1-5-6-7-8-9-10-11-12-17-28-23(25)19-27-20-24(26)29-18-16-22(4)15-13-14-21(2)3/h21-22H,5-20H2,1-4H3.
What are the key properties of decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate?
decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate has a molecular weight of 414.63 g/mol, XLogP of 6.08, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91714977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).