4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide

C12H23NO3 — CID 72965309

IUPAC4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide
SMILESCCCC(O)C(O)C=CC(=O)NCC(C)C
InChIInChI=1S/C12H23NO3/c1-4-5-10(14)11(15)6-7-12(16)13-8-9(2)3/h6-7,9-11,14-15H,4-5,8H2,1-3H3,(H,13,16)
InChIKeyDVFBBRGYRFXMCJ-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.84
Rot. Bonds7

About 4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide

4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide (PubChem CID 72965309) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide.

Molecular Properties

Compound Name4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide
PubChem CID72965309
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide
SMILESCCCC(O)C(O)C=CC(=O)NCC(C)C
InChIInChI=1S/C12H23NO3/c1-4-5-10(14)11(15)6-7-12(16)13-8-9(2)3/h6-7,9-11,14-15H,4-5,8H2,1-3H3,(H,13,16)
InChIKeyDVFBBRGYRFXMCJ-UHFFFAOYSA-N
XLogP0.84
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9,10-Dihydroxy-7,15-dimethyl-20-(2-hexenyl)azacycloeicosa-3,5,7,11,13,15,17-heptaen-2-one
CID 6439426
(3E,5E,7E,9S,10R,11Z,13E,15E,17E,20R)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
CID 132559494
Aureoverticillactam
CID 9868536
(5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
CID 127034349
(E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide
CID 11447544
Heronamide F
CID 76310274
BE 14106
CID 10387608
(E,4S)-4-hydroxy-N-(2-methylpropyl)hex-2-enamide
CID 12090207
4,5-dihydroxy-N-(2-methylpropyl)dec-2-enamide
CID 73804405
CID 102169033
CID 102169033
(3E,5E,7E,9S,10R,11Z,13E,15E,17Z,19Z,21S)-9,10-dihydroxy-7,21-dimethyl-1-azacyclodocosa-3,5,7,11,13,15,17,19-octaen-2-one
CID 155552631
Heronamide C
CID 49794660

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide?
The IUPAC name of 4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide (CID 72965309) is 4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide.
What is the SMILES notation for 4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide?
The canonical SMILES for 4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide is CCCC(O)C(O)C=CC(=O)NCC(C)C.
What is the InChIKey of 4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide?
The InChIKey is DVFBBRGYRFXMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-10(14)11(15)6-7-12(16)13-8-9(2)3/h6-7,9-11,14-15H,4-5,8H2,1-3H3,(H,13,16).
What are the key properties of 4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide?
4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide has a molecular weight of 229.32 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide is sourced from PubChem (CID 72965309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).