butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate

C13H24O9 — CID 87698654

IUPACbutanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate
SMILESCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.CCCC(=O)O
InChIInChI=1S/C9H16O7.C4H8O2/c1-2-7(13)16-4-6(12)9(15)8(14)5(11)3-10;1-2-3-4(5)6/h3,5-6,8-9,11-12,14-15H,2,4H2,1H3;2-3H2,1H3,(H,5,6)/t5-,6+,8+,9+;/m0./s1
InChIKeyJTVHLBXVPAHPRT-SEXLINGPSA-N
MW324.33 g/mol
LogP-1.55
Rot. Bonds9

About butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate

butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate (PubChem CID 87698654) has the molecular formula C13H24O9 and a molecular weight of 324.33 g/mol. Its IUPAC name is butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate.

Molecular Properties

Compound Namebutanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate
PubChem CID87698654
Molecular FormulaC13H24O9
Molecular Weight324.33 g/mol
Exact Mass324.14
IUPAC Namebutanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate
SMILESCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.CCCC(=O)O
InChIInChI=1S/C9H16O7.C4H8O2/c1-2-7(13)16-4-6(12)9(15)8(14)5(11)3-10;1-2-3-4(5)6/h3,5-6,8-9,11-12,14-15H,2,4H2,1H3;2-3H2,1H3,(H,5,6)/t5-,6+,8+,9+;/m0./s1
InChIKeyJTVHLBXVPAHPRT-SEXLINGPSA-N
XLogP-1.55
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 157169982
[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate
CID 101152395
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
CID 88664091
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate
CID 87133992
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 2-oxopropanoate
CID 22871600
6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate
CID 102010566
[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate
CID 173415992
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
CID 163029223
butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] acetate
CID 88706465
ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 131845981

Frequently Asked Questions

What is the IUPAC name of butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate?
The IUPAC name of butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate (CID 87698654) is butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate.
What is the SMILES notation for butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate?
The canonical SMILES for butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate is CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.CCCC(=O)O.
What is the InChIKey of butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate?
The InChIKey is JTVHLBXVPAHPRT-SEXLINGPSA-N. The full InChI is InChI=1S/C9H16O7.C4H8O2/c1-2-7(13)16-4-6(12)9(15)8(14)5(11)3-10;1-2-3-4(5)6/h3,5-6,8-9,11-12,14-15H,2,4H2,1H3;2-3H2,1H3,(H,5,6)/t5-,6+,8+,9+;/m0./s1.
What are the key properties of butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate?
butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate has a molecular weight of 324.33 g/mol, XLogP of -1.55, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate is sourced from PubChem (CID 87698654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).