sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate

C22H47NaO4 — CID 173071438

IUPACsodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate
SMILESCCCCCCCCCCCCCCC(O)COC(C)=O.CCOCC.[H-].[Na+]
InChIInChI=1S/C18H36O3.C4H10O.Na.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-21-17(2)19;1-3-5-4-2;;/h18,20H,3-16H2,1-2H3;3-4H2,1-2H3;;/q;;+1;-1
InChIKeyJCFMMCVUIWZKEY-UHFFFAOYSA-N
MW398.60 g/mol
LogP3.16
Rot. Bonds17

About sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate

sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate (PubChem CID 173071438) has the molecular formula C22H47NaO4 and a molecular weight of 398.60 g/mol. Its IUPAC name is sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate.

Molecular Properties

Compound Namesodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate
PubChem CID173071438
Molecular FormulaC22H47NaO4
Molecular Weight398.60 g/mol
Exact Mass398.34
IUPAC Namesodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate
SMILESCCCCCCCCCCCCCCC(O)COC(C)=O.CCOCC.[H-].[Na+]
InChIInChI=1S/C18H36O3.C4H10O.Na.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-21-17(2)19;1-3-5-4-2;;/h18,20H,3-16H2,1-2H3;3-4H2,1-2H3;;/q;;+1;-1
InChIKeyJCFMMCVUIWZKEY-UHFFFAOYSA-N
XLogP3.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxytridecyl acetate
CID 170716401
2,6-dihydroxyoctyl acetate
CID 58013533
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
2-butyloctyl acetate
CID 87569476
2-butyltridecyl acetate
CID 163783668
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
(5-acetyloxy-4-hydroxypentyl) acetate
CID 74929582

Frequently Asked Questions

What is the IUPAC name of sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate?
The IUPAC name of sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate (CID 173071438) is sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate.
What is the SMILES notation for sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate?
The canonical SMILES for sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate is CCCCCCCCCCCCCCC(O)COC(C)=O.CCOCC.[H-].[Na+].
What is the InChIKey of sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate?
The InChIKey is JCFMMCVUIWZKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C4H10O.Na.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-21-17(2)19;1-3-5-4-2;;/h18,20H,3-16H2,1-2H3;3-4H2,1-2H3;;/q;;+1;-1.
What are the key properties of sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate?
sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate has a molecular weight of 398.60 g/mol, XLogP of 3.16, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethoxyethane;hydride;2-hydroxyhexadecyl acetate is sourced from PubChem (CID 173071438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).