methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate

C19H34O4 — CID 100968318

IUPACmethyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate
SMILESCCCCCC(O)C1OC1/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O4/c1-3-4-10-13-16(20)19-17(23-19)14-11-8-6-5-7-9-12-15-18(21)22-2/h11,14,16-17,19-20H,3-10,12-13,15H2,1-2H3/b14-11+
InChIKeyAQODLAJEVOXJIC-SDNWHVSQSA-N
MW326.48 g/mol
LogP4.15
Rot. Bonds14

About methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate

methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate (PubChem CID 100968318) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate
PubChem CID100968318
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namemethyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate
SMILESCCCCCC(O)C1OC1/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O4/c1-3-4-10-13-16(20)19-17(23-19)14-11-8-6-5-7-9-12-15-18(21)22-2/h11,14,16-17,19-20H,3-10,12-13,15H2,1-2H3/b14-11+
InChIKeyAQODLAJEVOXJIC-SDNWHVSQSA-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)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate?
The IUPAC name of methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate (CID 100968318) is methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate.
What is the SMILES notation for methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate?
The canonical SMILES for methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate is CCCCCC(O)C1OC1/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate?
The InChIKey is AQODLAJEVOXJIC-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H34O4/c1-3-4-10-13-16(20)19-17(23-19)14-11-8-6-5-7-9-12-15-18(21)22-2/h11,14,16-17,19-20H,3-10,12-13,15H2,1-2H3/b14-11+.
What are the key properties of methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate?
methyl (E)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-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)-10-[3-(1-hydroxyhexyl)oxiran-2-yl]dec-9-enoate is sourced from PubChem (CID 100968318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).