bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

C41H78O9 — CID 160749337

IUPACbis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/2C18H34O2.C5H10O5/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-3(8)5(10)4(9)2-7/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-5,7-10H,2H2/b2*10-9-;/t;;3-,4+,5+/m..0/s1
InChIKeyRWPLFRVUSREUHP-RJVAVAJOSA-N
MW715.07 g/mol
LogP9.48
Rot. Bonds34

About bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (PubChem CID 160749337) has the molecular formula C41H78O9 and a molecular weight of 715.07 g/mol. Its IUPAC name is bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Namebis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
PubChem CID160749337
Molecular FormulaC41H78O9
Molecular Weight715.07 g/mol
Exact Mass714.56
IUPAC Namebis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/2C18H34O2.C5H10O5/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-3(8)5(10)4(9)2-7/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-5,7-10H,2H2/b2*10-9-;/t;;3-,4+,5+/m..0/s1
InChIKeyRWPLFRVUSREUHP-RJVAVAJOSA-N
XLogP9.48
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.07
LogP ≤ 59.48
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

tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 175706080
(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174858430
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
nonanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 175934858
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
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
heptakis(octadec-9-enoic acid);propane-1,2-diol
CID 173318203
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758

Frequently Asked Questions

What is the IUPAC name of bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The IUPAC name of bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (CID 160749337) is bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The InChIKey is RWPLFRVUSREUHP-RJVAVAJOSA-N. The full InChI is InChI=1S/2C18H34O2.C5H10O5/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-3(8)5(10)4(9)2-7/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-5,7-10H,2H2/b2*10-9-;/t;;3-,4+,5+/m..0/s1.
What are the key properties of bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal has a molecular weight of 715.07 g/mol, XLogP of 9.48, 34 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 160749337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).