sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride

C28H51NaO7 — CID 174060604

IUPACsodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride
SMILESCCCCCC(=O)OC(CCCCC)CCCC(=O)OC(=O)CCCC(CCCCC)OC(C)=O.[H-].[Na+]
InChIInChI=1S/C28H50O7.Na.H/c1-5-8-11-16-24(33-23(4)29)18-14-21-27(31)35-28(32)22-15-19-25(17-12-9-6-2)34-26(30)20-13-10-7-3;;/h24-25H,5-22H2,1-4H3;;/q;+1;-1
InChIKeyNWKCQQRJWVVZML-UHFFFAOYSA-N
MW522.70 g/mol
LogP4.10
Rot. Bonds22

About sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride

sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride (PubChem CID 174060604) has the molecular formula C28H51NaO7 and a molecular weight of 522.70 g/mol. Its IUPAC name is sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride.

Molecular Properties

Compound Namesodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride
PubChem CID174060604
Molecular FormulaC28H51NaO7
Molecular Weight522.70 g/mol
Exact Mass522.35
IUPAC Namesodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride
SMILESCCCCCC(=O)OC(CCCCC)CCCC(=O)OC(=O)CCCC(CCCCC)OC(C)=O.[H-].[Na+]
InChIInChI=1S/C28H50O7.Na.H/c1-5-8-11-16-24(33-23(4)29)18-14-21-27(31)35-28(32)22-15-19-25(17-12-9-6-2)34-26(30)20-13-10-7-3;;/h24-25H,5-22H2,1-4H3;;/q;+1;-1
InChIKeyNWKCQQRJWVVZML-UHFFFAOYSA-N
XLogP4.10
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.70
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
nonan-5-yl octanoate
CID 175395766
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
5-octadecanoyloxyhexadecanoic acid
CID 126457344
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517

Frequently Asked Questions

What is the IUPAC name of sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride?
The IUPAC name of sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride (CID 174060604) is sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride.
What is the SMILES notation for sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride?
The canonical SMILES for sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride is CCCCCC(=O)OC(CCCCC)CCCC(=O)OC(=O)CCCC(CCCCC)OC(C)=O.[H-].[Na+].
What is the InChIKey of sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride?
The InChIKey is NWKCQQRJWVVZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O7.Na.H/c1-5-8-11-16-24(33-23(4)29)18-14-21-27(31)35-28(32)22-15-19-25(17-12-9-6-2)34-26(30)20-13-10-7-3;;/h24-25H,5-22H2,1-4H3;;/q;+1;-1.
What are the key properties of sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride?
sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride has a molecular weight of 522.70 g/mol, XLogP of 4.10, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride is sourced from PubChem (CID 174060604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).