methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate

C23H45NO3 — CID 11280557

IUPACmethyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate
SMILESCCCCC1(CCCCCCCCCCCCC(=O)OC)NC(C)(C)CO1
InChIInChI=1S/C23H45NO3/c1-5-6-18-23(24-22(2,3)20-27-23)19-16-14-12-10-8-7-9-11-13-15-17-21(25)26-4/h24H,5-20H2,1-4H3
InChIKeyJVQZLILSBNKOOQ-UHFFFAOYSA-N
MW383.62 g/mol
LogP6.13
Rot. Bonds16

About methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate

methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate (PubChem CID 11280557) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate.

Molecular Properties

Compound Namemethyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate
PubChem CID11280557
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC Namemethyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate
SMILESCCCCC1(CCCCCCCCCCCCC(=O)OC)NC(C)(C)CO1
InChIInChI=1S/C23H45NO3/c1-5-6-18-23(24-22(2,3)20-27-23)19-16-14-12-10-8-7-9-11-13-15-17-21(25)26-4/h24H,5-20H2,1-4H3
InChIKeyJVQZLILSBNKOOQ-UHFFFAOYSA-N
XLogP6.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 11361528
CID 11361528
methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate
CID 3407870
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl nonanoate;hydrochloride
CID 141151355
CID 159528754
CID 159528754
methyl heptanoate;dihydrochloride
CID 140971064
methanol;methyl decanoate
CID 174459243
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
methyl 5-[acetyl(dodecyl)amino]pentanoate
CID 14219899

Frequently Asked Questions

What is the IUPAC name of methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate?
The IUPAC name of methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate (CID 11280557) is methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate.
What is the SMILES notation for methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate?
The canonical SMILES for methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate is CCCCC1(CCCCCCCCCCCCC(=O)OC)NC(C)(C)CO1.
What is the InChIKey of methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate?
The InChIKey is JVQZLILSBNKOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO3/c1-5-6-18-23(24-22(2,3)20-27-23)19-16-14-12-10-8-7-9-11-13-15-17-21(25)26-4/h24H,5-20H2,1-4H3.
What are the key properties of methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate?
methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate has a molecular weight of 383.62 g/mol, XLogP of 6.13, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate is sourced from PubChem (CID 11280557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).