1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone

C20H30O4 — CID 59318851

IUPAC1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
SMILESCCC1(COCCCCCCOc2ccc(C(C)=O)cc2)COC1
InChIInChI=1S/C20H30O4/c1-3-20(15-23-16-20)14-22-12-6-4-5-7-13-24-19-10-8-18(9-11-19)17(2)21/h8-11H,3-7,12-16H2,1-2H3
InChIKeyVWNIEQDLQCOWBM-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.27
Rot. Bonds12

About 1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone

1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone (PubChem CID 59318851) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
PubChem CID59318851
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
SMILESCCC1(COCCCCCCOc2ccc(C(C)=O)cc2)COC1
InChIInChI=1S/C20H30O4/c1-3-20(15-23-16-20)14-22-12-6-4-5-7-13-24-19-10-8-18(9-11-19)17(2)21/h8-11H,3-7,12-16H2,1-2H3
InChIKeyVWNIEQDLQCOWBM-UHFFFAOYSA-N
XLogP4.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59197240
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
4-[2-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]ethoxy]benzoic acid
CID 58090307
[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
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
triethoxy-[3-[4-[4-[10-[(3-ethyloxetan-3-yl)methoxy]decoxy]phenyl]phenoxy]propyl]silane
CID 91076781
[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
4-[8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxy]phenol
CID 59711338
[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl] 7-isocyano-9-methyl-9H-fluorene-2-carboxylate
CID 58586922
[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone (CID 59318851) is 1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone is CCC1(COCCCCCCOc2ccc(C(C)=O)cc2)COC1.
What is the InChIKey of 1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone?
The InChIKey is VWNIEQDLQCOWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-20(15-23-16-20)14-22-12-6-4-5-7-13-24-19-10-8-18(9-11-19)17(2)21/h8-11H,3-7,12-16H2,1-2H3.
What are the key properties of 1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone?
1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone has a molecular weight of 334.46 g/mol, XLogP of 4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone is sourced from PubChem (CID 59318851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).