methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate

C18H29NO6 — CID 11132004

IUPACmethyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate
SMILESCOC(=O)CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C18H29NO6/c1-24-17(22)10-8-6-4-2-3-5-7-9-14(20)13-16(21)19-15-11-12-25-18(15)23/h15H,2-13H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyLPHGVVGIAZFOIC-HNNXBMFYSA-N
MW355.43 g/mol
LogP2.06
Rot. Bonds13

About methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate

methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate (PubChem CID 11132004) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate.

Molecular Properties

Compound Namemethyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate
PubChem CID11132004
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Namemethyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate
SMILESCOC(=O)CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C18H29NO6/c1-24-17(22)10-8-6-4-2-3-5-7-9-14(20)13-16(21)19-15-11-12-25-18(15)23/h15H,2-13H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyLPHGVVGIAZFOIC-HNNXBMFYSA-N
XLogP2.06
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate with MolForge

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Related Compounds

N-3-Oxo-Dodecanoyl-L-Homoserine Lactone
CID 3246941
N-dodecanoyl-L-Homoserine lactone
CID 10221437
N-(beta-Oxooctan-1-oyl)homoserine lactone
CID 127293
N-(3-Oxotetradecanoyl)-L-homoserine lactone
CID 9883786
N-(2-Oxotetrahydrofuran-3-YL)octanamide
CID 6914579
N-((3S)-2-oxooxolan-3-yl)decanamide
CID 10131281
N-(3-oxodecanoyl)-L-homoserine lactone
CID 10221060
N-(3-oxohexanoyl)-L-homoserine lactone
CID 688505
N-Heptanoylhomoserine lactone
CID 443437
3-oxo-N-(tetrahydro-2-oxo-3-furanyl)hexanamide
CID 119133
3-oxo-N-(tetrahydro-2-oxo-3-furanyl)dodecanamide
CID 127864
3-Hydroxy-N-((S)-2-oxotetrahydrofuran-3-yl)dodecanamide
CID 10891902

Frequently Asked Questions

What is the IUPAC name of methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate?
The IUPAC name of methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate (CID 11132004) is methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate.
What is the SMILES notation for methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate?
The canonical SMILES for methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate is COC(=O)CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate?
The InChIKey is LPHGVVGIAZFOIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29NO6/c1-24-17(22)10-8-6-4-2-3-5-7-9-14(20)13-16(21)19-15-11-12-25-18(15)23/h15H,2-13H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate?
methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate has a molecular weight of 355.43 g/mol, XLogP of 2.06, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11,13-dioxo-13-[[(3S)-2-oxooxolan-3-yl]amino]tridecanoate is sourced from PubChem (CID 11132004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).