methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate

C20H31NO5 — CID 6482227

IUPACmethyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate
SMILESC=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)NC/C=C/CC(=O)OC
InChIInChI=1S/C20H31NO5/c1-4-5-6-7-8-9-12-16-18(15(2)20(24)26-16)19(23)21-14-11-10-13-17(22)25-3/h10-11,16,18H,2,4-9,12-14H2,1,3H3,(H,21,23)/b11-10+/t16-,18+/m0/s1
InChIKeyPEDKAIJETWFXFD-KTGWGUMDSA-N
MW365.47 g/mol
LogP3.07
Rot. Bonds12

About methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate

methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate (PubChem CID 6482227) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate
PubChem CID6482227
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Namemethyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate
SMILESC=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)NC/C=C/CC(=O)OC
InChIInChI=1S/C20H31NO5/c1-4-5-6-7-8-9-12-16-18(15(2)20(24)26-16)19(23)21-14-11-10-13-17(22)25-3/h10-11,16,18H,2,4-9,12-14H2,1,3H3,(H,21,23)/b11-10+/t16-,18+/m0/s1
InChIKeyPEDKAIJETWFXFD-KTGWGUMDSA-N
XLogP3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.07
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate?
The IUPAC name of methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate (CID 6482227) is methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate.
What is the SMILES notation for methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate?
The canonical SMILES for methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate is C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)NC/C=C/CC(=O)OC.
What is the InChIKey of methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate?
The InChIKey is PEDKAIJETWFXFD-KTGWGUMDSA-N. The full InChI is InChI=1S/C20H31NO5/c1-4-5-6-7-8-9-12-16-18(15(2)20(24)26-16)19(23)21-14-11-10-13-17(22)25-3/h10-11,16,18H,2,4-9,12-14H2,1,3H3,(H,21,23)/b11-10+/t16-,18+/m0/s1.
What are the key properties of methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate?
methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate has a molecular weight of 365.47 g/mol, XLogP of 3.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[[(2S,3R)-4-methylidene-2-octyl-5-oxooxolane-3-carbonyl]amino]pent-3-enoate is sourced from PubChem (CID 6482227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).