2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate

C52H106O9 — CID 159178316

IUPAC2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)COC(=O)COCCOC.CCCCCCCCCCC(C)(CO)CCCCCCCC.COCCOCC(=O)O
InChIInChI=1S/C26H52O4.C21H44O.C5H10O4/c1-5-7-9-11-13-14-16-18-20-26(3,19-17-15-12-10-8-6-2)24-30-25(27)23-29-22-21-28-4;1-4-6-8-10-12-13-15-17-19-21(3,20-22)18-16-14-11-9-7-5-2;1-8-2-3-9-4-5(6)7/h5-24H2,1-4H3;22H,4-20H2,1-3H3;2-4H2,1H3,(H,6,7)
InChIKeyKMOIABUUMRXFSK-UHFFFAOYSA-N
MW875.41 g/mol
LogP14.48
Rot. Bonds45

About 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate

2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate (PubChem CID 159178316) has the molecular formula C52H106O9 and a molecular weight of 875.41 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate
PubChem CID159178316
Molecular FormulaC52H106O9
Molecular Weight875.41 g/mol
Exact Mass874.78
IUPAC Name2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate
SMILESCCCCCCCCCCC(C)(CCCCCCCC)COC(=O)COCCOC.CCCCCCCCCCC(C)(CO)CCCCCCCC.COCCOCC(=O)O
InChIInChI=1S/C26H52O4.C21H44O.C5H10O4/c1-5-7-9-11-13-14-16-18-20-26(3,19-17-15-12-10-8-6-2)24-30-25(27)23-29-22-21-28-4;1-4-6-8-10-12-13-15-17-19-21(3,20-22)18-16-14-11-9-7-5-2;1-8-2-3-9-4-5(6)7/h5-24H2,1-4H3;22H,4-20H2,1-3H3;2-4H2,1H3,(H,6,7)
InChIKeyKMOIABUUMRXFSK-UHFFFAOYSA-N
XLogP14.48
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.41
LogP ≤ 514.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate with MolForge

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Related Compounds

heptyl 2-(2-methoxyethoxy)acetate
CID 18318708
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
(2-methyl-2-octyldodecyl) pentanoate
CID 138503854
(2-hexyl-2-methyldecyl) octadecanoate
CID 138503916
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941
(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
2-methyl-2-pentylnonan-1-ol
CID 138503898
2-methyl-2-octyltridecan-1-ol
CID 138517447
2-dodecyl-2-methylhexadecan-1-ol
CID 138503707
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate?
The IUPAC name of 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate (CID 159178316) is 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate.
What is the SMILES notation for 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate?
The canonical SMILES for 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate is CCCCCCCCCCC(C)(CCCCCCCC)COC(=O)COCCOC.CCCCCCCCCCC(C)(CO)CCCCCCCC.COCCOCC(=O)O.
What is the InChIKey of 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate?
The InChIKey is KMOIABUUMRXFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O4.C21H44O.C5H10O4/c1-5-7-9-11-13-14-16-18-20-26(3,19-17-15-12-10-8-6-2)24-30-25(27)23-29-22-21-28-4;1-4-6-8-10-12-13-15-17-19-21(3,20-22)18-16-14-11-9-7-5-2;1-8-2-3-9-4-5(6)7/h5-24H2,1-4H3;22H,4-20H2,1-3H3;2-4H2,1H3,(H,6,7).
What are the key properties of 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate?
2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate has a molecular weight of 875.41 g/mol, XLogP of 14.48, 45 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)acetic acid;2-methyl-2-octyldodecan-1-ol;(2-methyl-2-octyldodecyl) 2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 159178316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).