nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

C15H30O8 — CID 175934858

IUPACnonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCCCCCCCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O2.C6H12O6/c1-2-3-4-5-6-7-8-9(10)11;7-1-3(9)5(11)6(12)4(10)2-8/h2-8H2,1H3,(H,10,11);1,3-6,8-12H,2H2/t;3-,4+,5+,6-/m.0/s1
InChIKeyKPJFJCASOPRIBZ-LNEKJHARSA-N
MW338.40 g/mol
LogP-0.56
Rot. Bonds12

About nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 175934858) has the molecular formula C15H30O8 and a molecular weight of 338.40 g/mol. Its IUPAC name is nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Namenonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID175934858
Molecular FormulaC15H30O8
Molecular Weight338.40 g/mol
Exact Mass338.19
IUPAC Namenonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCCCCCCCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O2.C6H12O6/c1-2-3-4-5-6-7-8-9(10)11;7-1-3(9)5(11)6(12)4(10)2-8/h2-8H2,1H3,(H,10,11);1,3-6,8-12H,2H2/t;3-,4+,5+,6-/m.0/s1
InChIKeyKPJFJCASOPRIBZ-LNEKJHARSA-N
XLogP-0.56
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174858430
hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 172817489
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 160749337
tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 175706080
butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 157169982
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
dodecane;pentadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol;tetradecane;tridecane
CID 173393072
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
hexadecan-1-amine;2,3,4,5,6-pentahydroxyhexanal
CID 175331920
4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174841995

Frequently Asked Questions

What is the IUPAC name of nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 175934858) is nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal is CCCCCCCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is KPJFJCASOPRIBZ-LNEKJHARSA-N. The full InChI is InChI=1S/C9H18O2.C6H12O6/c1-2-3-4-5-6-7-8-9(10)11;7-1-3(9)5(11)6(12)4(10)2-8/h2-8H2,1H3,(H,10,11);1,3-6,8-12H,2H2/t;3-,4+,5+,6-/m.0/s1.
What are the key properties of nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 338.40 g/mol, XLogP of -0.56, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 175934858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).