methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate

C19H34O4 — CID 13234569

IUPACmethyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
SMILESCCCCC[C@@H]1O[C@H]1/C=C/[C@H](O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9-6-5-7-10-13-19(21)22-2/h14-18,20H,3-13H2,1-2H3/b15-14+/t16-,17+,18+/m1/s1
InChIKeyFDTOYUCBNJBGLQ-OPOXAECZSA-N
MW326.48 g/mol
LogP4.15
Rot. Bonds14

About methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate

methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate (PubChem CID 13234569) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate.

Molecular Properties

Compound Namemethyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
PubChem CID13234569
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namemethyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate
SMILESCCCCC[C@@H]1O[C@H]1/C=C/[C@H](O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9-6-5-7-10-13-19(21)22-2/h14-18,20H,3-13H2,1-2H3/b15-14+/t16-,17+,18+/m1/s1
InChIKeyFDTOYUCBNJBGLQ-OPOXAECZSA-N
XLogP4.15
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate?
The IUPAC name of methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate (CID 13234569) is methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate.
What is the SMILES notation for methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate?
The canonical SMILES for methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate is CCCCC[C@@H]1O[C@H]1/C=C/[C@H](O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate?
The InChIKey is FDTOYUCBNJBGLQ-OPOXAECZSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9-6-5-7-10-13-19(21)22-2/h14-18,20H,3-13H2,1-2H3/b15-14+/t16-,17+,18+/m1/s1.
What are the key properties of methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate?
methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate has a molecular weight of 326.48 g/mol, XLogP of 4.15, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,9R)-9-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-10-enoate is sourced from PubChem (CID 13234569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).