methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate

C23H36O4 — CID 90307656

IUPACmethyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
SMILESCOC(=O)CCCCCCCCc1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H36O4/c1-23(2,3)27-22(25)18-17-20-15-13-19(14-16-20)11-9-7-5-6-8-10-12-21(24)26-4/h13-16H,5-12,17-18H2,1-4H3
InChIKeyZTMBIRGEICNGLZ-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.41
Rot. Bonds12

About methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate

methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate (PubChem CID 90307656) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate.

Molecular Properties

Compound Namemethyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
PubChem CID90307656
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namemethyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
SMILESCOC(=O)CCCCCCCCc1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H36O4/c1-23(2,3)27-22(25)18-17-20-15-13-19(14-16-20)11-9-7-5-6-8-10-12-21(24)26-4/h13-16H,5-12,17-18H2,1-4H3
InChIKeyZTMBIRGEICNGLZ-UHFFFAOYSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate with MolForge

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Related Compounds

tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
CID 164606767
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764

Frequently Asked Questions

What is the IUPAC name of methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate?
The IUPAC name of methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate (CID 90307656) is methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate.
What is the SMILES notation for methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate?
The canonical SMILES for methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate is COC(=O)CCCCCCCCc1ccc(CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate?
The InChIKey is ZTMBIRGEICNGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-23(2,3)27-22(25)18-17-20-15-13-19(14-16-20)11-9-7-5-6-8-10-12-21(24)26-4/h13-16H,5-12,17-18H2,1-4H3.
What are the key properties of methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate?
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate has a molecular weight of 376.54 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate is sourced from PubChem (CID 90307656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).