sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one

C30H57NaO8 — CID 161367903

IUPACsodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one
SMILESCCCCCCCCCCCCCCCC(=O)CCCOCCOCCCC(=O)COC.COCC(=O)[O-].[Na+]
InChIInChI=1S/C27H52O5.C3H6O3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26(28)19-16-21-31-23-24-32-22-17-20-27(29)25-30-2;1-6-2-3(4)5;/h3-25H2,1-2H3;2H2,1H3,(H,4,5);/q;;+1/p-1
InChIKeyZHXXKWHGDZGRGQ-UHFFFAOYSA-M
MW568.77 g/mol
LogP2.23
Rot. Bonds29

About sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one

sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one (PubChem CID 161367903) has the molecular formula C30H57NaO8 and a molecular weight of 568.77 g/mol. Its IUPAC name is sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one.

Molecular Properties

Compound Namesodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one
PubChem CID161367903
Molecular FormulaC30H57NaO8
Molecular Weight568.77 g/mol
Exact Mass568.40
IUPAC Namesodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one
SMILESCCCCCCCCCCCCCCCC(=O)CCCOCCOCCCC(=O)COC.COCC(=O)[O-].[Na+]
InChIInChI=1S/C27H52O5.C3H6O3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26(28)19-16-21-31-23-24-32-22-17-20-27(29)25-30-2;1-6-2-3(4)5;/h3-25H2,1-2H3;2H2,1H3,(H,4,5);/q;;+1/p-1
InChIKeyZHXXKWHGDZGRGQ-UHFFFAOYSA-M
XLogP2.23
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.77
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methoxydecan-2-one
CID 10352423
sodium 2-(2-octadecoxyethoxy)acetate
CID 23688971
sodium 2-(2-hexadecoxyethoxy)acetate
CID 23688956
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
1-propoxyhenicosan-4-one
CID 157232243
1-hexoxyundecan-2-one
CID 57063853
sodium;1-decoxydecane;acetate
CID 154928791
1-methoxynonan-4-one
CID 65091900
1-(2-oxopropoxy)decan-4-one
CID 158938156
1-(3-hydroxypropoxy)pentadecan-5-one
CID 158545572
1-methoxytridecan-3-one
CID 62620260
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483

Frequently Asked Questions

What is the IUPAC name of sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one?
The IUPAC name of sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one (CID 161367903) is sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one.
What is the SMILES notation for sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one?
The canonical SMILES for sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one is CCCCCCCCCCCCCCCC(=O)CCCOCCOCCCC(=O)COC.COCC(=O)[O-].[Na+].
What is the InChIKey of sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one?
The InChIKey is ZHXXKWHGDZGRGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H52O5.C3H6O3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26(28)19-16-21-31-23-24-32-22-17-20-27(29)25-30-2;1-6-2-3(4)5;/h3-25H2,1-2H3;2H2,1H3,(H,4,5);/q;;+1/p-1.
What are the key properties of sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one?
sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one has a molecular weight of 568.77 g/mol, XLogP of 2.23, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-methoxyacetate;1-[2-(5-methoxy-4-oxopentoxy)ethoxy]nonadecan-4-one is sourced from PubChem (CID 161367903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).