N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide

C11H17NO4 — CID 58402345

IUPACN-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide
SMILESC=CC(=O)CCC(O)C(O)CNC(=O)C=C
InChIInChI=1S/C11H17NO4/c1-3-8(13)5-6-9(14)10(15)7-12-11(16)4-2/h3-4,9-10,14-15H,1-2,5-7H2,(H,12,16)
InChIKeyNKESRHPITYXMRN-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.45
Rot. Bonds8

About N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide

N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide (PubChem CID 58402345) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide
PubChem CID58402345
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC NameN-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide
SMILESC=CC(=O)CCC(O)C(O)CNC(=O)C=C
InChIInChI=1S/C11H17NO4/c1-3-8(13)5-6-9(14)10(15)7-12-11(16)4-2/h3-4,9-10,14-15H,1-2,5-7H2,(H,12,16)
InChIKeyNKESRHPITYXMRN-UHFFFAOYSA-N
XLogP-0.45
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide?
The IUPAC name of N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide (CID 58402345) is N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide.
What is the SMILES notation for N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide?
The canonical SMILES for N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide is C=CC(=O)CCC(O)C(O)CNC(=O)C=C.
What is the InChIKey of N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide?
The InChIKey is NKESRHPITYXMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-8(13)5-6-9(14)10(15)7-12-11(16)4-2/h3-4,9-10,14-15H,1-2,5-7H2,(H,12,16).
What are the key properties of N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide?
N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide has a molecular weight of 227.26 g/mol, XLogP of -0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-6-oxooct-7-enyl)prop-2-enamide is sourced from PubChem (CID 58402345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).