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

C13H28O7 — CID 86758342

IUPACoctanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
SMILESCCCCCCCC(=O)O.OC[C@@H](O)C(O)[C@@H](O)CO
InChIInChI=1S/C8H16O2.C5H12O5/c1-2-3-4-5-6-7-8(9)10;6-1-3(8)5(10)4(9)2-7/h2-7H2,1H3,(H,9,10);3-10H,1-2H2/t;3-,4+,5?
InChIKeyRBQRIKQVLBGEFM-RWKMIERFSA-N
MW296.36 g/mol
LogP-0.51
Rot. Bonds10

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

octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol (PubChem CID 86758342) has the molecular formula C13H28O7 and a molecular weight of 296.36 g/mol. Its IUPAC name is octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Nameoctanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
PubChem CID86758342
Molecular FormulaC13H28O7
Molecular Weight296.36 g/mol
Exact Mass296.18
IUPAC Nameoctanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
SMILESCCCCCCCC(=O)O.OC[C@@H](O)C(O)[C@@H](O)CO
InChIInChI=1S/C8H16O2.C5H12O5/c1-2-3-4-5-6-7-8(9)10;6-1-3(8)5(10)4(9)2-7/h2-7H2,1H3,(H,9,10);3-10H,1-2H2/t;3-,4+,5?
InChIKeyRBQRIKQVLBGEFM-RWKMIERFSA-N
XLogP-0.51
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.36
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
hexadecanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122612949
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
docosanoic acid;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 122611836
bis(decanoic acid);(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 170842262
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858
octanoic acid;tridecane-1,2,3-triol
CID 162007847
5-(1,2,3-trihydroxypropyl)henicosanoic acid
CID 150921845
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815

Frequently Asked Questions

What is the IUPAC name of octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol?
The IUPAC name of octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol (CID 86758342) is octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol.
What is the SMILES notation for octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol?
The canonical SMILES for octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol is CCCCCCCC(=O)O.OC[C@@H](O)C(O)[C@@H](O)CO.
What is the InChIKey of octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol?
The InChIKey is RBQRIKQVLBGEFM-RWKMIERFSA-N. The full InChI is InChI=1S/C8H16O2.C5H12O5/c1-2-3-4-5-6-7-8(9)10;6-1-3(8)5(10)4(9)2-7/h2-7H2,1H3,(H,9,10);3-10H,1-2H2/t;3-,4+,5?.
What are the key properties of octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol?
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol has a molecular weight of 296.36 g/mol, XLogP of -0.51, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 86758342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).