methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate

C18H26O5 — CID 59197240

IUPACmethyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
SMILESCCC1(COCCCCOc2ccc(C(=O)OC)cc2)COC1
InChIInChI=1S/C18H26O5/c1-3-18(13-22-14-18)12-21-10-4-5-11-23-16-8-6-15(7-9-16)17(19)20-2/h6-9H,3-5,10-14H2,1-2H3
InChIKeyPIGRBBWAHDFIQV-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.08
Rot. Bonds10

About methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate

methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate (PubChem CID 59197240) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
PubChem CID59197240
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
SMILESCCC1(COCCCCOc2ccc(C(=O)OC)cc2)COC1
InChIInChI=1S/C18H26O5/c1-3-18(13-22-14-18)12-21-10-4-5-11-23-16-8-6-15(7-9-16)17(19)20-2/h6-9H,3-5,10-14H2,1-2H3
InChIKeyPIGRBBWAHDFIQV-UHFFFAOYSA-N
XLogP3.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.08
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

[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
CID 59318851
4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid
CID 58090307
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate
CID 58690043
[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 163605741
[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate
CID 89267574
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[4-[(1-ethylcyclobutyl)methoxy]butoxy]benzoate;[4-(2-prop-2-enoyloxyethoxy)phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 157156197
[9-ethyl-7-[[4-(trifluoromethoxy)phenyl]carbamoyl]-9H-fluoren-2-yl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 58586800
[4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate
CID 140904822
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 158623738

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?
The IUPAC name of methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate (CID 59197240) is methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate.
What is the SMILES notation for methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?
The canonical SMILES for methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate is CCC1(COCCCCOc2ccc(C(=O)OC)cc2)COC1.
What is the InChIKey of methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?
The InChIKey is PIGRBBWAHDFIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-18(13-22-14-18)12-21-10-4-5-11-23-16-8-6-15(7-9-16)17(19)20-2/h6-9H,3-5,10-14H2,1-2H3.
What are the key properties of methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?
methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate has a molecular weight of 322.40 g/mol, XLogP of 3.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate is sourced from PubChem (CID 59197240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).