4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal

C18H32O10 — CID 174841995

IUPAC4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESCCCCCCC=COC(=O)CCC(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H20O4.C6H12O6/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h7,10H,2-6,8-9H2,1H3,(H,13,14);1,3-6,8-12H,2H2
InChIKeyWEHDHKVRECGWNA-UHFFFAOYSA-N
MW408.44 g/mol
LogP-0.50
Rot. Bonds14

About 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal

4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 174841995) has the molecular formula C18H32O10 and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal
PubChem CID174841995
Molecular FormulaC18H32O10
Molecular Weight408.44 g/mol
Exact Mass408.20
IUPAC Name4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESCCCCCCC=COC(=O)CCC(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H20O4.C6H12O6/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h7,10H,2-6,8-9H2,1H3,(H,13,14);1,3-6,8-12H,2H2
InChIKeyWEHDHKVRECGWNA-UHFFFAOYSA-N
XLogP-0.50
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal with MolForge

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Related Compounds

(Z)-octadec-9-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174858430
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
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
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028
barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid
CID 174053288
magnesium;4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid;hydride
CID 173357787
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(Z)-octadec-9-enoic acid
CID 175926566
hexadecane;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 172817489
butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 157169982
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
CID 54046755

Frequently Asked Questions

What is the IUPAC name of 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal (CID 174841995) is 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal is CCCCCCC=COC(=O)CCC(=O)O.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is WEHDHKVRECGWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.C6H12O6/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;7-1-3(9)5(11)6(12)4(10)2-8/h7,10H,2-6,8-9H2,1H3,(H,13,14);1,3-6,8-12H,2H2.
What are the key properties of 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal?
4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 408.44 g/mol, XLogP of -0.50, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oct-1-enoxy-4-oxobutanoic acid;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 174841995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).