(2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide

C15H17NO4 — CID 10446077

IUPAC(2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide
SMILESCC(C)C/C=C/C=C/C(=O)NC1=CC(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C15H17NO4/c1-9(2)6-4-3-5-7-12(18)16-10-8-11(17)14-15(20-14)13(10)19/h3-5,7-9,14-15H,6H2,1-2H3,(H,16,18)/b4-3+,7-5+/t14-,15+/m0/s1
InChIKeyXMDMMNAJAHGLHL-SXHFSWEDSA-N
MW275.30 g/mol
LogP1.06
Rot. Bonds5

About (2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide

(2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide (PubChem CID 10446077) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide
PubChem CID10446077
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide
SMILESCC(C)C/C=C/C=C/C(=O)NC1=CC(=O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C15H17NO4/c1-9(2)6-4-3-5-7-12(18)16-10-8-11(17)14-15(20-14)13(10)19/h3-5,7-9,14-15H,6H2,1-2H3,(H,16,18)/b4-3+,7-5+/t14-,15+/m0/s1
InChIKeyXMDMMNAJAHGLHL-SXHFSWEDSA-N
XLogP1.06
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide (CID 10446077) is (2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide is CC(C)C/C=C/C=C/C(=O)NC1=CC(=O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide?
The InChIKey is XMDMMNAJAHGLHL-SXHFSWEDSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(2)6-4-3-5-7-12(18)16-10-8-11(17)14-15(20-14)13(10)19/h3-5,7-9,14-15H,6H2,1-2H3,(H,16,18)/b4-3+,7-5+/t14-,15+/m0/s1.
What are the key properties of (2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide?
(2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide has a molecular weight of 275.30 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(1S,6R)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-7-methylocta-2,4-dienamide is sourced from PubChem (CID 10446077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).