butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol

C9H20O7 — CID 87746367

IUPACbutanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
SMILESCCCC(=O)O.OC[C@@H](O)C(O)[C@@H](O)CO
InChIInChI=1S/C5H12O5.C4H8O2/c6-1-3(8)5(10)4(9)2-7;1-2-3-4(5)6/h3-10H,1-2H2;2-3H2,1H3,(H,5,6)/t3-,4+,5?;
InChIKeyNOPWTJQJLRIUFE-FLGDEJNQSA-N
MW240.25 g/mol
LogP-2.08
Rot. Bonds6

About butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol

butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol (PubChem CID 87746367) has the molecular formula C9H20O7 and a molecular weight of 240.25 g/mol. Its IUPAC name is butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Namebutanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
PubChem CID87746367
Molecular FormulaC9H20O7
Molecular Weight240.25 g/mol
Exact Mass240.12
IUPAC Namebutanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
SMILESCCCC(=O)O.OC[C@@H](O)C(O)[C@@H](O)CO
InChIInChI=1S/C5H12O5.C4H8O2/c6-1-3(8)5(10)4(9)2-7;1-2-3-4(5)6/h3-10H,1-2H2;2-3H2,1H3,(H,5,6)/t3-,4+,5?;
InChIKeyNOPWTJQJLRIUFE-FLGDEJNQSA-N
XLogP-2.08
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.25
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 157169982
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
magnesium;butanoic acid;hydride;propane-1,2,3-triol
CID 175320082
butanoic acid;2,3-dihydroxypropanoic acid
CID 161118248
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
4,5,6,7,8-pentahydroxyoctanoic acid
CID 87558664
butanoic acid;dihydrochloride
CID 173423767
butanoic acid;praseodymium
CID 88777452
azane;butanoic acid
CID 175057491
butanoic acid;zirconium
CID 87090666

Frequently Asked Questions

What is the IUPAC name of butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol?
The IUPAC name of butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol (CID 87746367) is butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol.
What is the SMILES notation for butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol?
The canonical SMILES for butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol is CCCC(=O)O.OC[C@@H](O)C(O)[C@@H](O)CO.
What is the InChIKey of butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol?
The InChIKey is NOPWTJQJLRIUFE-FLGDEJNQSA-N. The full InChI is InChI=1S/C5H12O5.C4H8O2/c6-1-3(8)5(10)4(9)2-7;1-2-3-4(5)6/h3-10H,1-2H2;2-3H2,1H3,(H,5,6)/t3-,4+,5?;.
What are the key properties of butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol?
butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol has a molecular weight of 240.25 g/mol, XLogP of -2.08, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 87746367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).