methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate

C19H37NO3 — CID 85152466

IUPACmethyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate
SMILESCCCCCCC(O)CC1NC1CCCCCCCC(=O)OC
InChIInChI=1S/C19H37NO3/c1-3-4-5-9-12-16(21)15-18-17(20-18)13-10-7-6-8-11-14-19(22)23-2/h16-18,20-21H,3-15H2,1-2H3
InChIKeyJGSHHNCRNDWFSU-UHFFFAOYSA-N
MW327.51 g/mol
LogP3.95
Rot. Bonds15

About methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate

methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate (PubChem CID 85152466) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate
PubChem CID85152466
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC Namemethyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate
SMILESCCCCCCC(O)CC1NC1CCCCCCCC(=O)OC
InChIInChI=1S/C19H37NO3/c1-3-4-5-9-12-16(21)15-18-17(20-18)13-10-7-6-8-11-14-19(22)23-2/h16-18,20-21H,3-15H2,1-2H3
InChIKeyJGSHHNCRNDWFSU-UHFFFAOYSA-N
XLogP3.95
TPSA68.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
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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CID 134814034
methyl 8-hydroxyhexadecanoate
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CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl (9R)-9-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undecanoate
CID 11976908
methyl 8-[3-(2-hydroxyoctyl)oxolan-2-yl]octanoate
CID 175456370
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl 4-hydroxyoctadecanoate
CID 559005
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 10-hydroxy-12-oxooctadecanoate
CID 101174504

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate?
The IUPAC name of methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate (CID 85152466) is methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate.
What is the SMILES notation for methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate?
The canonical SMILES for methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate is CCCCCCC(O)CC1NC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate?
The InChIKey is JGSHHNCRNDWFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO3/c1-3-4-5-9-12-16(21)15-18-17(20-18)13-10-7-6-8-11-14-19(22)23-2/h16-18,20-21H,3-15H2,1-2H3.
What are the key properties of methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate?
methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate has a molecular weight of 327.51 g/mol, XLogP of 3.95, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-(2-hydroxyoctyl)aziridin-2-yl]octanoate is sourced from PubChem (CID 85152466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).