N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide

C23H37NO9 — CID 58402368

IUPACN-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide
SMILESC=CC(=O)CCC(O)COCC(COCC(O)CNC(=O)C=C)OCC(O)CCC(=O)C=C
InChIInChI=1S/C23H37NO9/c1-4-17(25)7-9-19(27)12-31-15-22(33-14-20(28)10-8-18(26)5-2)16-32-13-21(29)11-24-23(30)6-3/h4-6,19-22,27-29H,1-3,7-16H2,(H,24,30)
InChIKeyNYUYMVBTPNXOFX-UHFFFAOYSA-N
MW471.55 g/mol
LogP-0.14
Rot. Bonds22

About N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide

N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide (PubChem CID 58402368) has the molecular formula C23H37NO9 and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide
PubChem CID58402368
Molecular FormulaC23H37NO9
Molecular Weight471.55 g/mol
Exact Mass471.25
IUPAC NameN-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide
SMILESC=CC(=O)CCC(O)COCC(COCC(O)CNC(=O)C=C)OCC(O)CCC(=O)C=C
InChIInChI=1S/C23H37NO9/c1-4-17(25)7-9-19(27)12-31-15-22(33-14-20(28)10-8-18(26)5-2)16-32-13-21(29)11-24-23(30)6-3/h4-6,19-22,27-29H,1-3,7-16H2,(H,24,30)
InChIKeyNYUYMVBTPNXOFX-UHFFFAOYSA-N
XLogP-0.14
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 5-0.14
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-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide
CID 58402345
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-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide
CID 58402363
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-[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-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide
CID 58444913
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide?
The IUPAC name of N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide (CID 58402368) is N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide?
The canonical SMILES for N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide is C=CC(=O)CCC(O)COCC(COCC(O)CNC(=O)C=C)OCC(O)CCC(=O)C=C.
What is the InChIKey of N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide?
The InChIKey is NYUYMVBTPNXOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO9/c1-4-17(25)7-9-19(27)12-31-15-22(33-14-20(28)10-8-18(26)5-2)16-32-13-21(29)11-24-23(30)6-3/h4-6,19-22,27-29H,1-3,7-16H2,(H,24,30).
What are the key properties of N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide?
N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide has a molecular weight of 471.55 g/mol, XLogP of -0.14, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide is sourced from PubChem (CID 58402368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).