octadecanoic acid;3,4,5-trihydroxypentan-2-one

C23H46O6 — CID 88711965

IUPACoctadecanoic acid;3,4,5-trihydroxypentan-2-one
SMILESCC(=O)C(O)C(O)CO.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C5H10O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(7)5(9)4(8)2-6/h2-17H2,1H3,(H,19,20);4-6,8-9H,2H2,1H3
InChIKeyAQQJQSMJDNFYHJ-UHFFFAOYSA-N
MW418.62 g/mol
LogP4.62
Rot. Bonds19

About octadecanoic acid;3,4,5-trihydroxypentan-2-one

octadecanoic acid;3,4,5-trihydroxypentan-2-one (PubChem CID 88711965) has the molecular formula C23H46O6 and a molecular weight of 418.62 g/mol. Its IUPAC name is octadecanoic acid;3,4,5-trihydroxypentan-2-one.

Molecular Properties

Compound Nameoctadecanoic acid;3,4,5-trihydroxypentan-2-one
PubChem CID88711965
Molecular FormulaC23H46O6
Molecular Weight418.62 g/mol
Exact Mass418.33
IUPAC Nameoctadecanoic acid;3,4,5-trihydroxypentan-2-one
SMILESCC(=O)C(O)C(O)CO.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C5H10O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(7)5(9)4(8)2-6/h2-17H2,1H3,(H,19,20);4-6,8-9H,2H2,1H3
InChIKeyAQQJQSMJDNFYHJ-UHFFFAOYSA-N
XLogP4.62
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
octanoic acid;tridecane-1,2,3-triol
CID 162007847
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol
CID 160641402
acetic acid;decanoic acid;propane-1,2,3-triol
CID 159959131
acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol
CID 170849505
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
bis(pentadecanoic acid);propane-1,2-diol
CID 121387964

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;3,4,5-trihydroxypentan-2-one?
The IUPAC name of octadecanoic acid;3,4,5-trihydroxypentan-2-one (CID 88711965) is octadecanoic acid;3,4,5-trihydroxypentan-2-one.
What is the SMILES notation for octadecanoic acid;3,4,5-trihydroxypentan-2-one?
The canonical SMILES for octadecanoic acid;3,4,5-trihydroxypentan-2-one is CC(=O)C(O)C(O)CO.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octadecanoic acid;3,4,5-trihydroxypentan-2-one?
The InChIKey is AQQJQSMJDNFYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C5H10O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(7)5(9)4(8)2-6/h2-17H2,1H3,(H,19,20);4-6,8-9H,2H2,1H3.
What are the key properties of octadecanoic acid;3,4,5-trihydroxypentan-2-one?
octadecanoic acid;3,4,5-trihydroxypentan-2-one has a molecular weight of 418.62 g/mol, XLogP of 4.62, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;3,4,5-trihydroxypentan-2-one is sourced from PubChem (CID 88711965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).