2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate

C24H44O7-2 — CID 18318706

IUPAC2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)(OCCOCCOCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C24H46O7/c1-3-5-7-9-11-13-15-24(23(27)28,16-14-12-10-8-6-4-2)31-20-19-29-17-18-30-21-22(25)26/h3-21H2,1-2H3,(H,25,26)(H,27,28)/p-2
InChIKeyPNRBDYGTBXBIRQ-UHFFFAOYSA-L
MW444.61 g/mol
LogP2.78
Rot. Bonds24

About 2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate

2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate (PubChem CID 18318706) has the molecular formula C24H44O7-2 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate.

Molecular Properties

Compound Name2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate
PubChem CID18318706
Molecular FormulaC24H44O7-2
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)(OCCOCCOCC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C24H46O7/c1-3-5-7-9-11-13-15-24(23(27)28,16-14-12-10-8-6-4-2)31-20-19-29-17-18-30-21-22(25)26/h3-21H2,1-2H3,(H,25,26)(H,27,28)/p-2
InChIKeyPNRBDYGTBXBIRQ-UHFFFAOYSA-L
XLogP2.78
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]-2-hexyloctanoic acid
CID 18318687
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 101104500
sodium 2-(2-octadecoxyethoxy)acetate
CID 23688971
sodium 2-(2-hexadecoxyethoxy)acetate
CID 23688956
2-dodecoxy-2-dodecyltetradecanethioic S-acid
CID 88774756
sodium;1-decoxydecane;acetate
CID 154928791
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
2-(dimethylazaniumyl)-6-dodecoxy-2-methylhexanoate
CID 139977315
calcium 2,2-didodecylpropanedioate
CID 153423845
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate?
The IUPAC name of 2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate (CID 18318706) is 2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate.
What is the SMILES notation for 2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate?
The canonical SMILES for 2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate is CCCCCCCCC(CCCCCCCC)(OCCOCCOCC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate?
The InChIKey is PNRBDYGTBXBIRQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H46O7/c1-3-5-7-9-11-13-15-24(23(27)28,16-14-12-10-8-6-4-2)31-20-19-29-17-18-30-21-22(25)26/h3-21H2,1-2H3,(H,25,26)(H,27,28)/p-2.
What are the key properties of 2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate?
2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate has a molecular weight of 444.61 g/mol, XLogP of 2.78, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(carboxylatomethoxy)ethoxy]ethoxy]-2-octyldecanoate is sourced from PubChem (CID 18318706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).