(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal

C24H46O8 — CID 174858430

IUPAC(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C18H34O2.C6H12O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-3(9)5(11)6(12)4(10)2-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-6,8-12H,2H2/b10-9-;
InChIKeyOIJAYOZHXTXUBD-KVVVOXFISA-N
MW462.62 g/mol
LogP2.73
Rot. Bonds20

About (Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal

(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 174858430) has the molecular formula C24H46O8 and a molecular weight of 462.62 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal
PubChem CID174858430
Molecular FormulaC24H46O8
Molecular Weight462.62 g/mol
Exact Mass462.32
IUPAC Name(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C18H34O2.C6H12O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-3(9)5(11)6(12)4(10)2-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-6,8-12H,2H2/b10-9-;
InChIKeyOIJAYOZHXTXUBD-KVVVOXFISA-N
XLogP2.73
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 160749337
tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 175706080
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174841995
hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 172817489
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 157169982
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518
heptakis(octadec-9-enoic acid);propane-1,2-diol
CID 173318203

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of (Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal (CID 174858430) is (Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for (Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for (Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal is CCCCCCCC/C=C\CCCCCCCC(=O)O.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of (Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is OIJAYOZHXTXUBD-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C6H12O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-1-3(9)5(11)6(12)4(10)2-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-6,8-12H,2H2/b10-9-;.
What are the key properties of (Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal?
(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 462.62 g/mol, XLogP of 2.73, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 174858430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).