disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride

C28H56Na2O5 — CID 173093071

IUPACdisodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
SMILESCCCCCCCCCCC(COCC(CCCCCCCCCC)OC(C)=O)OC(C)=O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C28H54O5.2Na.2H/c1-5-7-9-11-13-15-17-19-21-27(32-25(3)29)23-31-24-28(33-26(4)30)22-20-18-16-14-12-10-8-6-2;;;;/h27-28H,5-24H2,1-4H3;;;;/q;2*+1;2*-1
InChIKeyCKPMMUIKLXYAQQ-UHFFFAOYSA-N
MW518.73 g/mol
LogP2.16
Rot. Bonds24

About disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride

disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride (PubChem CID 173093071) has the molecular formula C28H56Na2O5 and a molecular weight of 518.73 g/mol. Its IUPAC name is disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride.

Molecular Properties

Compound Namedisodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
PubChem CID173093071
Molecular FormulaC28H56Na2O5
Molecular Weight518.73 g/mol
Exact Mass518.39
IUPAC Namedisodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
SMILESCCCCCCCCCCC(COCC(CCCCCCCCCC)OC(C)=O)OC(C)=O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C28H54O5.2Na.2H/c1-5-7-9-11-13-15-17-19-21-27(32-25(3)29)23-31-24-28(33-26(4)30)22-20-18-16-14-12-10-8-6-2;;;;/h27-28H,5-24H2,1-4H3;;;;/q;2*+1;2*-1
InChIKeyCKPMMUIKLXYAQQ-UHFFFAOYSA-N
XLogP2.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.73
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate
CID 71438623
[(3S)-nonan-3-yl] acetate
CID 76967958
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
16-hydroxyhexadecan-8-yl acetate
CID 175427631
(3R)-3-acetyloxynonanoic acid
CID 54016264
potassium;2-acetyloxyhexacosane-1-sulfonic acid;hydride
CID 173428407
[2-acetyloxy-3-(3,8-diacetyloxydocosoxy)propyl] acetate
CID 175436595
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
1-acetyloxytetradecyl acetate
CID 88785738

Frequently Asked Questions

What is the IUPAC name of disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride?
The IUPAC name of disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride (CID 173093071) is disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride.
What is the SMILES notation for disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride?
The canonical SMILES for disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride is CCCCCCCCCCC(COCC(CCCCCCCCCC)OC(C)=O)OC(C)=O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride?
The InChIKey is CKPMMUIKLXYAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5.2Na.2H/c1-5-7-9-11-13-15-17-19-21-27(32-25(3)29)23-31-24-28(33-26(4)30)22-20-18-16-14-12-10-8-6-2;;;;/h27-28H,5-24H2,1-4H3;;;;/q;2*+1;2*-1.
What are the key properties of disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride?
disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride has a molecular weight of 518.73 g/mol, XLogP of 2.16, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride is sourced from PubChem (CID 173093071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).