N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide

C15H25NO6 — CID 58402363

IUPACN-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide
SMILESC=CC(=O)CCCOCC(O)C(O)COCCNC(=O)C=C
InChIInChI=1S/C15H25NO6/c1-3-12(17)6-5-8-21-10-13(18)14(19)11-22-9-7-16-15(20)4-2/h3-4,13-14,18-19H,1-2,5-11H2,(H,16,20)
InChIKeyCXQNZELIWFEBGN-UHFFFAOYSA-N
MW315.37 g/mol
LogP-0.42
Rot. Bonds14

About N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide

N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide (PubChem CID 58402363) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide
PubChem CID58402363
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC NameN-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide
SMILESC=CC(=O)CCCOCC(O)C(O)COCCNC(=O)C=C
InChIInChI=1S/C15H25NO6/c1-3-12(17)6-5-8-21-10-13(18)14(19)11-22-9-7-16-15(20)4-2/h3-4,13-14,18-19H,1-2,5-11H2,(H,16,20)
InChIKeyCXQNZELIWFEBGN-UHFFFAOYSA-N
XLogP-0.42
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide (CID 58402363) is N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide is C=CC(=O)CCCOCC(O)C(O)COCCNC(=O)C=C.
What is the InChIKey of N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide?
The InChIKey is CXQNZELIWFEBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-3-12(17)6-5-8-21-10-13(18)14(19)11-22-9-7-16-15(20)4-2/h3-4,13-14,18-19H,1-2,5-11H2,(H,16,20).
What are the key properties of N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide?
N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide has a molecular weight of 315.37 g/mol, XLogP of -0.42, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 58402363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).