3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide

C18H33NO4 — CID 123273701

IUPAC3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide
SMILESCC=CC(O)C(C)C(O)C(CCC(C)=O)C(=O)NC(C)C(C)C
InChIInChI=1S/C18H33NO4/c1-7-8-16(21)13(5)17(22)15(10-9-12(4)20)18(23)19-14(6)11(2)3/h7-8,11,13-17,21-22H,9-10H2,1-6H3,(H,19,23)
InChIKeyNUFKZGGBFVHSPO-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.07
Rot. Bonds10

About 3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide

3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide (PubChem CID 123273701) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide.

Molecular Properties

Compound Name3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide
PubChem CID123273701
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide
SMILESCC=CC(O)C(C)C(O)C(CCC(C)=O)C(=O)NC(C)C(C)C
InChIInChI=1S/C18H33NO4/c1-7-8-16(21)13(5)17(22)15(10-9-12(4)20)18(23)19-14(6)11(2)3/h7-8,11,13-17,21-22H,9-10H2,1-6H3,(H,19,23)
InChIKeyNUFKZGGBFVHSPO-UHFFFAOYSA-N
XLogP2.07
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide?
The IUPAC name of 3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide (CID 123273701) is 3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide.
What is the SMILES notation for 3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide?
The canonical SMILES for 3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide is CC=CC(O)C(C)C(O)C(CCC(C)=O)C(=O)NC(C)C(C)C.
What is the InChIKey of 3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide?
The InChIKey is NUFKZGGBFVHSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-7-8-16(21)13(5)17(22)15(10-9-12(4)20)18(23)19-14(6)11(2)3/h7-8,11,13-17,21-22H,9-10H2,1-6H3,(H,19,23).
What are the key properties of 3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide?
3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide has a molecular weight of 327.47 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-methyl-N-(3-methylbutan-2-yl)-2-(3-oxobutyl)oct-6-enamide is sourced from PubChem (CID 123273701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).