bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

C26H52O10 — CID 170842262

IUPACbis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/2C10H20O2.C6H12O6/c2*1-2-3-4-5-6-7-8-9-10(11)12;7-1-3(9)5(11)6(12)4(10)2-8/h2*2-9H2,1H3,(H,11,12);3,5-9,11-12H,1-2H2/t;;3-,5-,6-/m..1/s1
InChIKeyJFXDQTXJNPRTCN-ZKVLIJLCSA-N
MW524.69 g/mol
LogP3.05
Rot. Bonds21

About bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (PubChem CID 170842262) has the molecular formula C26H52O10 and a molecular weight of 524.69 g/mol. Its IUPAC name is bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.

Molecular Properties

Compound Namebis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
PubChem CID170842262
Molecular FormulaC26H52O10
Molecular Weight524.69 g/mol
Exact Mass524.36
IUPAC Namebis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/2C10H20O2.C6H12O6/c2*1-2-3-4-5-6-7-8-9-10(11)12;7-1-3(9)5(11)6(12)4(10)2-8/h2*2-9H2,1H3,(H,11,12);3,5-9,11-12H,1-2H2/t;;3-,5-,6-/m..1/s1
InChIKeyJFXDQTXJNPRTCN-ZKVLIJLCSA-N
XLogP3.05
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 53.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one with MolForge

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Related Compounds

hexadecanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122612949
docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122611836
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858

Frequently Asked Questions

What is the IUPAC name of bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The IUPAC name of bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one (CID 170842262) is bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one.
What is the SMILES notation for bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The canonical SMILES for bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
The InChIKey is JFXDQTXJNPRTCN-ZKVLIJLCSA-N. The full InChI is InChI=1S/2C10H20O2.C6H12O6/c2*1-2-3-4-5-6-7-8-9-10(11)12;7-1-3(9)5(11)6(12)4(10)2-8/h2*2-9H2,1H3,(H,11,12);3,5-9,11-12H,1-2H2/t;;3-,5-,6-/m..1/s1.
What are the key properties of bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one?
bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one has a molecular weight of 524.69 g/mol, XLogP of 3.05, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one is sourced from PubChem (CID 170842262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).