methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate

C19H36O4 — CID 11976908

IUPACmethyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
SMILESCCCCC[C@H]1O[C@@H]1CC[C@H](O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9-6-5-7-10-13-19(21)22-2/h16-18,20H,3-15H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyOFRHNXUZOSIOIX-KZNAEPCWSA-N
MW328.49 g/mol
LogP4.38
Rot. Bonds15

About methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate

methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate (PubChem CID 11976908) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate.

Molecular Properties

Compound Namemethyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
PubChem CID11976908
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namemethyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
SMILESCCCCC[C@H]1O[C@@H]1CC[C@H](O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H36O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9-6-5-7-10-13-19(21)22-2/h16-18,20H,3-15H2,1-2H3/t16-,17-,18-/m1/s1
InChIKeyOFRHNXUZOSIOIX-KZNAEPCWSA-N
XLogP4.38
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 ≤ 54.38
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

methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl heptadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 8-(3-hexyloxiran-2-yl)octanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 8-[3-(6-hydroxyhexyl)oxiran-2-yl]octanoate;methyl 9-hydroxyoctadecanoate;methyl octadecanoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 159203057
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 13-(3-pentyloxiran-2-yl)-5-trimethylsilyloxytridecanoate
CID 91696955
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
methyl 4-hydroxyoctadecanoate
CID 559005
1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
CID 89242229
methyl 8-[(2S,3R)-3-[(E,3R)-3-hydroxyoct-1-enyl]oxiran-2-yl]octanoate
CID 95049038

Frequently Asked Questions

What is the IUPAC name of methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate?
The IUPAC name of methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate (CID 11976908) is methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate.
What is the SMILES notation for methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate?
The canonical SMILES for methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate is CCCCC[C@H]1O[C@@H]1CC[C@H](O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate?
The InChIKey is OFRHNXUZOSIOIX-KZNAEPCWSA-N. The full InChI is InChI=1S/C19H36O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9-6-5-7-10-13-19(21)22-2/h16-18,20H,3-15H2,1-2H3/t16-,17-,18-/m1/s1.
What are the key properties of methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate?
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate has a molecular weight of 328.49 g/mol, XLogP of 4.38, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate is sourced from PubChem (CID 11976908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).