2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one

C18H25NO3 — CID 22947755

IUPAC2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC=CCCC1=C(CO)C(C)C2C(C(C)C(=O)CC=C)C(=O)N12
InChIInChI=1S/C18H25NO3/c1-5-7-9-14-13(10-20)11(3)17-16(18(22)19(14)17)12(4)15(21)8-6-2/h5-6,11-12,16-17,20H,1-2,7-10H2,3-4H3
InChIKeyZTRIWKPRWDVJSE-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.46
Rot. Bonds8

About 2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one

2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 22947755) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID22947755
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESC=CCCC1=C(CO)C(C)C2C(C(C)C(=O)CC=C)C(=O)N12
InChIInChI=1S/C18H25NO3/c1-5-7-9-14-13(10-20)11(3)17-16(18(22)19(14)17)12(4)15(21)8-6-2/h5-6,11-12,16-17,20H,1-2,7-10H2,3-4H3
InChIKeyZTRIWKPRWDVJSE-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of 2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 22947755) is 2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for 2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for 2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one is C=CCCC1=C(CO)C(C)C2C(C(C)C(=O)CC=C)C(=O)N12.
What is the InChIKey of 2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is ZTRIWKPRWDVJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-7-9-14-13(10-20)11(3)17-16(18(22)19(14)17)12(4)15(21)8-6-2/h5-6,11-12,16-17,20H,1-2,7-10H2,3-4H3.
What are the key properties of 2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one?
2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 303.40 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-3-(hydroxymethyl)-4-methyl-6-(3-oxohex-5-en-2-yl)-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 22947755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).