methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate

C23H45NO4 — CID 3407870

IUPACmethyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate
SMILESCCCCCCCCC1(CCCCCCCCC(=O)OC)OCC(C)(C)N1O
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-12-15-18-23(24(26)22(2,3)20-28-23)19-16-13-10-9-11-14-17-21(25)27-4/h26H,5-20H2,1-4H3
InChIKeyYFPBHLCMDNSYBU-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.23
Rot. Bonds16

About methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate

methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate (PubChem CID 3407870) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate
PubChem CID3407870
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Namemethyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate
SMILESCCCCCCCCC1(CCCCCCCCC(=O)OC)OCC(C)(C)N1O
InChIInChI=1S/C23H45NO4/c1-5-6-7-8-12-15-18-23(24(26)22(2,3)20-28-23)19-16-13-10-9-11-14-17-21(25)27-4/h26H,5-20H2,1-4H3
InChIKeyYFPBHLCMDNSYBU-UHFFFAOYSA-N
XLogP6.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate with MolForge

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Related Compounds

CID 11361528
CID 11361528
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 13-(2-butyl-4,4-dimethyl-1,3-oxazolidin-2-yl)tridecanoate
CID 11280557
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
methyl octanoate;octan-2-one
CID 88642743

Frequently Asked Questions

What is the IUPAC name of methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate?
The IUPAC name of methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate (CID 3407870) is methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate.
What is the SMILES notation for methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate?
The canonical SMILES for methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate is CCCCCCCCC1(CCCCCCCCC(=O)OC)OCC(C)(C)N1O.
What is the InChIKey of methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate?
The InChIKey is YFPBHLCMDNSYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-5-6-7-8-12-15-18-23(24(26)22(2,3)20-28-23)19-16-13-10-9-11-14-17-21(25)27-4/h26H,5-20H2,1-4H3.
What are the key properties of methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate?
methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate has a molecular weight of 399.62 g/mol, XLogP of 6.23, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(3-hydroxy-4,4-dimethyl-2-octyl-1,3-oxazolidin-2-yl)nonanoate is sourced from PubChem (CID 3407870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).