methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate

C19H36O4 — CID 22404587

IUPACmethyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate
SMILESCCCCCC1(O)OC1CCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H36O4/c1-3-4-13-16-19(21)17(23-19)14-11-9-7-5-6-8-10-12-15-18(20)22-2/h17,21H,3-16H2,1-2H3
InChIKeyWZSHNKPWKOXICZ-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.73
Rot. Bonds15

About methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate

methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate (PubChem CID 22404587) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate.

Molecular Properties

Compound Namemethyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate
PubChem CID22404587
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namemethyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate
SMILESCCCCCC1(O)OC1CCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H36O4/c1-3-4-13-16-19(21)17(23-19)14-11-9-7-5-6-8-10-12-15-18(20)22-2/h17,21H,3-16H2,1-2H3
InChIKeyWZSHNKPWKOXICZ-UHFFFAOYSA-N
XLogP4.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate?
The IUPAC name of methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate (CID 22404587) is methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate.
What is the SMILES notation for methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate?
The canonical SMILES for methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate is CCCCCC1(O)OC1CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate?
The InChIKey is WZSHNKPWKOXICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-13-16-19(21)17(23-19)14-11-9-7-5-6-8-10-12-15-18(20)22-2/h17,21H,3-16H2,1-2H3.
What are the key properties of methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate?
methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate has a molecular weight of 328.49 g/mol, XLogP of 4.73, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate is sourced from PubChem (CID 22404587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).