methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate

C18H26O5 — CID 158222033

IUPACmethyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26O5/c1-18(2,3)23-16(19)8-6-5-7-13-22-15-11-9-14(10-12-15)17(20)21-4/h9-12H,5-8,13H2,1-4H3
InChIKeyGDIWOELOVFFVEA-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.75
Rot. Bonds8

About methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate

methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate (PubChem CID 158222033) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
PubChem CID158222033
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26O5/c1-18(2,3)23-16(19)8-6-5-7-13-22-15-11-9-14(10-12-15)17(20)21-4/h9-12H,5-8,13H2,1-4H3
InChIKeyGDIWOELOVFFVEA-UHFFFAOYSA-N
XLogP3.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 167192994
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
CID 67308434
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate?
The IUPAC name of methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate (CID 158222033) is methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate.
What is the SMILES notation for methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate?
The canonical SMILES for methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate is COC(=O)c1ccc(OCCCCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate?
The InChIKey is GDIWOELOVFFVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-18(2,3)23-16(19)8-6-5-7-13-22-15-11-9-14(10-12-15)17(20)21-4/h9-12H,5-8,13H2,1-4H3.
What are the key properties of methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate?
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate has a molecular weight of 322.40 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate is sourced from PubChem (CID 158222033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).