methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate

C16H25NO4 — CID 76799075

IUPACmethyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate
SMILESC=CC(C)(C)CC=C(CC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C16H25NO4/c1-5-16(2,3)7-6-13(15(19)20-4)12-14(18)17-8-10-21-11-9-17/h5-6H,1,7-12H2,2-4H3
InChIKeyDAPCTPSAGUMWHG-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.94
Rot. Bonds6

About methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate

methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate (PubChem CID 76799075) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate
PubChem CID76799075
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate
SMILESC=CC(C)(C)CC=C(CC(=O)N1CCOCC1)C(=O)OC
InChIInChI=1S/C16H25NO4/c1-5-16(2,3)7-6-13(15(19)20-4)12-14(18)17-8-10-21-11-9-17/h5-6H,1,7-12H2,2-4H3
InChIKeyDAPCTPSAGUMWHG-UHFFFAOYSA-N
XLogP1.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate?
The IUPAC name of methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate (CID 76799075) is methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate.
What is the SMILES notation for methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate?
The canonical SMILES for methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate is C=CC(C)(C)CC=C(CC(=O)N1CCOCC1)C(=O)OC.
What is the InChIKey of methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate?
The InChIKey is DAPCTPSAGUMWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-16(2,3)7-6-13(15(19)20-4)12-14(18)17-8-10-21-11-9-17/h5-6H,1,7-12H2,2-4H3.
What are the key properties of methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate?
methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate has a molecular weight of 295.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)hepta-2,6-dienoate is sourced from PubChem (CID 76799075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).