[(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate

C35H65NO5 — CID 138454230

IUPAC[(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate
SMILESCOC(=O)CNC(=O)C[C@@H](CCCCCCCCCCCC(C)C)OC(=O)CC/C=C\CCCCCCCC(C)C
InChIInChI=1S/C35H65NO5/c1-30(2)24-20-16-12-8-6-10-14-18-22-26-32(28-33(37)36-29-35(39)40-5)41-34(38)27-23-19-15-11-7-9-13-17-21-25-31(3)4/h15,19,30-32H,6-14,16-18,20-29H2,1-5H3,(H,36,37)/b19-15-/t32-/m1/s1
InChIKeyMYRZBNIJAADTGN-XJVBFFJFSA-N
MW579.91 g/mol
LogP9.25
Rot. Bonds28

About [(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate

[(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate (PubChem CID 138454230) has the molecular formula C35H65NO5 and a molecular weight of 579.91 g/mol. Its IUPAC name is [(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate.

Molecular Properties

Compound Name[(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate
PubChem CID138454230
Molecular FormulaC35H65NO5
Molecular Weight579.91 g/mol
Exact Mass579.49
IUPAC Name[(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate
SMILESCOC(=O)CNC(=O)C[C@@H](CCCCCCCCCCCC(C)C)OC(=O)CC/C=C\CCCCCCCC(C)C
InChIInChI=1S/C35H65NO5/c1-30(2)24-20-16-12-8-6-10-14-18-22-26-32(28-33(37)36-29-35(39)40-5)41-34(38)27-23-19-15-11-7-9-13-17-21-25-31(3)4/h15,19,30-32H,6-14,16-18,20-29H2,1-5H3,(H,36,37)/b19-15-/t32-/m1/s1
InChIKeyMYRZBNIJAADTGN-XJVBFFJFSA-N
XLogP9.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.91
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate?
The IUPAC name of [(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate (CID 138454230) is [(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate.
What is the SMILES notation for [(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate?
The canonical SMILES for [(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate is COC(=O)CNC(=O)C[C@@H](CCCCCCCCCCCC(C)C)OC(=O)CC/C=C\CCCCCCCC(C)C.
What is the InChIKey of [(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate?
The InChIKey is MYRZBNIJAADTGN-XJVBFFJFSA-N. The full InChI is InChI=1S/C35H65NO5/c1-30(2)24-20-16-12-8-6-10-14-18-22-26-32(28-33(37)36-29-35(39)40-5)41-34(38)27-23-19-15-11-7-9-13-17-21-25-31(3)4/h15,19,30-32H,6-14,16-18,20-29H2,1-5H3,(H,36,37)/b19-15-/t32-/m1/s1.
What are the key properties of [(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate?
[(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate has a molecular weight of 579.91 g/mol, XLogP of 9.25, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2-methoxy-2-oxoethyl)amino]-15-methyl-1-oxohexadecan-3-yl] (Z)-13-methyltetradec-4-enoate is sourced from PubChem (CID 138454230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).