(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid

C24H48O8 — CID 175926566

IUPAC(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H34O2.C6H14O6/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);3-12H,1-2H2/b10-9-;/t;3-,4-,5-,6-/m.1/s1
InChIKeyFIWSRSRCWYARAJ-ZPSSUHNSSA-N
MW464.64 g/mol
LogP2.52
Rot. Bonds20

About (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid

(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid (PubChem CID 175926566) has the molecular formula C24H48O8 and a molecular weight of 464.64 g/mol. Its IUPAC name is (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
PubChem CID175926566
Molecular FormulaC24H48O8
Molecular Weight464.64 g/mol
Exact Mass464.33
IUPAC Name(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H34O2.C6H14O6/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);3-12H,1-2H2/b10-9-;/t;3-,4-,5-,6-/m.1/s1
InChIKeyFIWSRSRCWYARAJ-ZPSSUHNSSA-N
XLogP2.52
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 52.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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;tetradecanoic acid
CID 122611223
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
heptakis(octadec-9-enoic acid);propane-1,2-diol
CID 173318203
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
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
bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173293854

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid?
The IUPAC name of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid (CID 175926566) is (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid?
The canonical SMILES for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid?
The InChIKey is FIWSRSRCWYARAJ-ZPSSUHNSSA-N. The full InChI is InChI=1S/C18H34O2.C6H14O6/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);3-12H,1-2H2/b10-9-;/t;3-,4-,5-,6-/m.1/s1.
What are the key properties of (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid?
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid has a molecular weight of 464.64 g/mol, XLogP of 2.52, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 175926566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).