[(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate

C17H29NO3 — CID 138742168

IUPAC[(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)OC(CC)C/C=C(\C)CNC(=O)C(C)C
InChIInChI=1S/C17H29NO3/c1-7-15(21-16(19)10-12(2)3)9-8-14(6)11-18-17(20)13(4)5/h8,13,15H,2,7,9-11H2,1,3-6H3,(H,18,20)/b14-8+
InChIKeyWLUUZYLUVNKEAV-RIYZIHGNSA-N
MW295.42 g/mol
LogP3.38
Rot. Bonds9

About [(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate

[(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate (PubChem CID 138742168) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is [(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate.

Molecular Properties

Compound Name[(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate
PubChem CID138742168
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name[(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)OC(CC)C/C=C(\C)CNC(=O)C(C)C
InChIInChI=1S/C17H29NO3/c1-7-15(21-16(19)10-12(2)3)9-8-14(6)11-18-17(20)13(4)5/h8,13,15H,2,7,9-11H2,1,3-6H3,(H,18,20)/b14-8+
InChIKeyWLUUZYLUVNKEAV-RIYZIHGNSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.38
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 [(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate?
The IUPAC name of [(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate (CID 138742168) is [(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate.
What is the SMILES notation for [(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate?
The canonical SMILES for [(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate is C=C(C)CC(=O)OC(CC)C/C=C(\C)CNC(=O)C(C)C.
What is the InChIKey of [(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate?
The InChIKey is WLUUZYLUVNKEAV-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H29NO3/c1-7-15(21-16(19)10-12(2)3)9-8-14(6)11-18-17(20)13(4)5/h8,13,15H,2,7,9-11H2,1,3-6H3,(H,18,20)/b14-8+.
What are the key properties of [(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate?
[(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate has a molecular weight of 295.42 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-methyl-7-(2-methylpropanoylamino)hept-5-en-3-yl] 3-methylbut-3-enoate is sourced from PubChem (CID 138742168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).