N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide

C24H41NO9 — CID 58444913

IUPACN-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide
SMILESC=CC(=O)CCC(O)COCC(COCC(O)CNC(=O)C=C)OCC(O)CCC(=O)CCC
InChIInChI=1S/C24H41NO9/c1-4-7-19(27)9-11-21(29)15-34-23(16-32-13-20(28)10-8-18(26)5-2)17-33-14-22(30)12-25-24(31)6-3/h5-6,20-23,28-30H,2-4,7-17H2,1H3,(H,25,31)
InChIKeyWHEQEWDRNYKLJW-UHFFFAOYSA-N
MW487.59 g/mol
LogP0.47
Rot. Bonds23

About N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide

N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide (PubChem CID 58444913) has the molecular formula C24H41NO9 and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide
PubChem CID58444913
Molecular FormulaC24H41NO9
Molecular Weight487.59 g/mol
Exact Mass487.28
IUPAC NameN-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide
SMILESC=CC(=O)CCC(O)COCC(COCC(O)CNC(=O)C=C)OCC(O)CCC(=O)CCC
InChIInChI=1S/C24H41NO9/c1-4-7-19(27)9-11-21(29)15-34-23(16-32-13-20(28)10-8-18(26)5-2)17-33-14-22(30)12-25-24(31)6-3/h5-6,20-23,28-30H,2-4,7-17H2,1H3,(H,25,31)
InChIKeyWHEQEWDRNYKLJW-UHFFFAOYSA-N
XLogP0.47
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide
CID 58402342
N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide
CID 58402353
N-[2-hydroxy-3-[2-(2-hydroxy-5-oxohept-6-enoxy)propoxy]propyl]prop-2-enamide
CID 58402356
N-[2-hydroxy-3-[4-(2-hydroxy-5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide
CID 58402357
N-[2-hydroxy-3-[2-(2-hydroxy-5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide
CID 58402366
N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide
CID 58402367
N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide
CID 58402368
N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide
CID 58444874
N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]propoxy]propyl]prop-2-enamide
CID 88901611
N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
CID 121316169
N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide
CID 157496737
N-[[4-[2,2-bis[[3-hydroxy-4-[(prop-2-enoylamino)methoxy]butoxy]methyl]butoxy]-2-hydroxybutoxy]methyl]prop-2-enamide;N-[2-hydroxy-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoxy)butoxy]propyl]-2-methylprop-2-enamide
CID 159312600

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide?
The IUPAC name of N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide (CID 58444913) is N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide.
What is the SMILES notation for N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide?
The canonical SMILES for N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide is C=CC(=O)CCC(O)COCC(COCC(O)CNC(=O)C=C)OCC(O)CCC(=O)CCC.
What is the InChIKey of N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide?
The InChIKey is WHEQEWDRNYKLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO9/c1-4-7-19(27)9-11-21(29)15-34-23(16-32-13-20(28)10-8-18(26)5-2)17-33-14-22(30)12-25-24(31)6-3/h5-6,20-23,28-30H,2-4,7-17H2,1H3,(H,25,31).
What are the key properties of N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide?
N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide has a molecular weight of 487.59 g/mol, XLogP of 0.47, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide is sourced from PubChem (CID 58444913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).