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

C14H28O10 — CID 157169982

IUPACbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCCCC(=O)O.CCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.2C4H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-2-3-4(5)6/h1,3-6,8-12H,2H2;2*2-3H2,1H3,(H,5,6)/t3-,4+,5+,6+;;/m0../s1
InChIKeyANIUNMSTSDPKKJ-FAOVPRGRSA-N
MW356.37 g/mol
LogP-1.64
Rot. Bonds9

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

butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 157169982) has the molecular formula C14H28O10 and a molecular weight of 356.37 g/mol. Its IUPAC name is butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Namebutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID157169982
Molecular FormulaC14H28O10
Molecular Weight356.37 g/mol
Exact Mass356.17
IUPAC Namebutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCCCC(=O)O.CCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.2C4H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-2-3-4(5)6/h1,3-6,8-12H,2H2;2*2-3H2,1H3,(H,5,6)/t3-,4+,5+,6+;;/m0../s1
InChIKeyANIUNMSTSDPKKJ-FAOVPRGRSA-N
XLogP-1.64
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 5-1.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858
butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 87746367
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid
CID 157232037
(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174858430
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987

Frequently Asked Questions

What is the IUPAC name of butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 157169982) is butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is CCCC(=O)O.CCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is ANIUNMSTSDPKKJ-FAOVPRGRSA-N. The full InChI is InChI=1S/C6H12O6.2C4H8O2/c7-1-3(9)5(11)6(12)4(10)2-8;2*1-2-3-4(5)6/h1,3-6,8-12H,2H2;2*2-3H2,1H3,(H,5,6)/t3-,4+,5+,6+;;/m0../s1.
What are the key properties of butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 356.37 g/mol, XLogP of -1.64, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 157169982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).