octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one

C25H50O8 — CID 174582302

IUPACoctadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
SMILESCC(=O)C(O)C(O)C(O)C(O)CO.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C7H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(9)5(11)7(13)6(12)4(10)2-8/h2-17H2,1H3,(H,19,20);4-8,10-13H,2H2,1H3
InChIKeyJFEONFLNUYQAFB-UHFFFAOYSA-N
MW478.67 g/mol
LogP3.34
Rot. Bonds21

About octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one

octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one (PubChem CID 174582302) has the molecular formula C25H50O8 and a molecular weight of 478.67 g/mol. Its IUPAC name is octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one.

Molecular Properties

Compound Nameoctadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
PubChem CID174582302
Molecular FormulaC25H50O8
Molecular Weight478.67 g/mol
Exact Mass478.35
IUPAC Nameoctadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
SMILESCC(=O)C(O)C(O)C(O)C(O)CO.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C7H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(9)5(11)7(13)6(12)4(10)2-8/h2-17H2,1H3,(H,19,20);4-8,10-13H,2H2,1H3
InChIKeyJFEONFLNUYQAFB-UHFFFAOYSA-N
XLogP3.34
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 53.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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;tetradecanoic acid
CID 122611223
octadecanoic acid;3,4,5-trihydroxypentan-2-one
CID 88711965
dodecanoic acid;ethene;hexane-1,2,3,4,5,6-hexol
CID 174898037
octanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 86758342
tris(16-methylheptadecanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 159719467
(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
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
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one?
The IUPAC name of octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one (CID 174582302) is octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one.
What is the SMILES notation for octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one?
The canonical SMILES for octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one is CC(=O)C(O)C(O)C(O)C(O)CO.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one?
The InChIKey is JFEONFLNUYQAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C7H14O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(9)5(11)7(13)6(12)4(10)2-8/h2-17H2,1H3,(H,19,20);4-8,10-13H,2H2,1H3.
What are the key properties of octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one?
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one has a molecular weight of 478.67 g/mol, XLogP of 3.34, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one is sourced from PubChem (CID 174582302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).