[2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate

C16H31NO3 — CID 146309669

IUPAC[2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate
SMILESCC1CN1CC(O)COC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-13-10-17(13)11-14(18)12-20-15(19)8-6-5-7-9-16(2,3)4/h13-14,18H,5-12H2,1-4H3
InChIKeyCWPULMSCHUSGOL-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.59
Rot. Bonds9

About [2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate

[2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate (PubChem CID 146309669) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate
PubChem CID146309669
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name[2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate
SMILESCC1CN1CC(O)COC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C16H31NO3/c1-13-10-17(13)11-14(18)12-20-15(19)8-6-5-7-9-16(2,3)4/h13-14,18H,5-12H2,1-4H3
InChIKeyCWPULMSCHUSGOL-UHFFFAOYSA-N
XLogP2.59
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.59
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

2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
2,3-dihydroxypropyl octadecanoate;7,7-dimethyloctanoic acid
CID 175248867
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
amino 7,7-dimethyloctanoate
CID 156697995
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
[(2R)-2-hydroxy-3-(12-methyltridecanoyloxy)propyl] 18-methylnonadecanoate
CID 131799718
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 12-methyltridecanoate
CID 131799652
[(2R)-2-hydroxy-3-(14-methylpentadecanoyloxy)propyl] 17-methyloctadecanoate
CID 131799984
[(2S)-2-hydroxy-3-(10-methylundecanoyloxy)propyl] 15-methylhexadecanoate
CID 131800040
2,3-dihydroxypropyl 4,4-dimethylpentanoate
CID 87838530
[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propyl] 19-methylicosanoate
CID 131799886
[(2S)-2-hydroxy-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
CID 131800846

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate?
The IUPAC name of [2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate (CID 146309669) is [2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate?
The canonical SMILES for [2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate is CC1CN1CC(O)COC(=O)CCCCCC(C)(C)C.
What is the InChIKey of [2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate?
The InChIKey is CWPULMSCHUSGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-13-10-17(13)11-14(18)12-20-15(19)8-6-5-7-9-16(2,3)4/h13-14,18H,5-12H2,1-4H3.
What are the key properties of [2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate?
[2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate has a molecular weight of 285.43 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylaziridin-1-yl)propyl] 7,7-dimethyloctanoate is sourced from PubChem (CID 146309669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).