3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane

C53H79NO11 — CID 159398466

IUPAC3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane
SMILESCCC1(CO)COC1.CCC1(COc2ccc(-c3ccc(OCC4(CC)COC4)cc3)cc2)COC1.CCC1(COc2ccccc2)COC1.CCCCNC(=O)OCC1(CC)COC1
InChIInChI=1S/C24H30O4.C12H16O2.C11H21NO3.C6H12O2/c1-3-23(13-25-14-23)17-27-21-9-5-19(6-10-21)20-7-11-22(12-8-20)28-18-24(4-2)15-26-16-24;1-2-12(8-13-9-12)10-14-11-6-4-3-5-7-11;1-3-5-6-12-10(13)15-9-11(4-2)7-14-8-11;1-2-6(3-7)4-8-5-6/h5-12H,3-4,13-18H2,1-2H3;3-7H,2,8-10H2,1H3;3-9H2,1-2H3,(H,12,13);7H,2-5H2,1H3
InChIKeyLNAMVYZYHCIHQS-UHFFFAOYSA-N
MW906.21 g/mol
LogP9.80
Rot. Bonds21

About 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane

3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane (PubChem CID 159398466) has the molecular formula C53H79NO11 and a molecular weight of 906.21 g/mol. Its IUPAC name is 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane
PubChem CID159398466
Molecular FormulaC53H79NO11
Molecular Weight906.21 g/mol
Exact Mass905.57
IUPAC Name3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane
SMILESCCC1(CO)COC1.CCC1(COc2ccc(-c3ccc(OCC4(CC)COC4)cc3)cc2)COC1.CCC1(COc2ccccc2)COC1.CCCCNC(=O)OCC1(CC)COC1
InChIInChI=1S/C24H30O4.C12H16O2.C11H21NO3.C6H12O2/c1-3-23(13-25-14-23)17-27-21-9-5-19(6-10-21)20-7-11-22(12-8-20)28-18-24(4-2)15-26-16-24;1-2-12(8-13-9-12)10-14-11-6-4-3-5-7-11;1-3-5-6-12-10(13)15-9-11(4-2)7-14-8-11;1-2-6(3-7)4-8-5-6/h5-12H,3-4,13-18H2,1-2H3;3-7H,2,8-10H2,1H3;3-9H2,1-2H3,(H,12,13);7H,2-5H2,1H3
InChIKeyLNAMVYZYHCIHQS-UHFFFAOYSA-N
XLogP9.80
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.21
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane with MolForge

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Related Compounds

(3-ethyloxetan-3-yl)methyl N-butylcarbamate
CID 20682757
(3-ethyloxetan-3-yl)methanol;3-methyl-3-(phenoxymethyl)oxetane
CID 160629568
[1-[(3-ethyloxetan-3-yl)methoxy]-3-[4-[9-[4-[3-[(3-ethyloxetan-3-yl)methoxy]-2-(2-hydroxyethylcarbamoyloxy)propoxy]phenyl]fluoren-9-yl]phenoxy]propan-2-yl] N-butylcarbamate
CID 138631185
butyl N-[2-[(2-phenoxyacetyl)amino]ethyl]carbamate
CID 108573944
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
3-[(3-ethyloxetan-3-yl)methoxycarbonyl]-5-phenylbenzoic acid
CID 174732842
1-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]pyrrole-2,5-dione
CID 71423852
1-butyl-3-(phenoxymethyl)urea
CID 108888779
(Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine
CID 6438271
3-ethyl-3-[(3-methylphenoxy)methyl]oxetane
CID 70976864
ethyl N-[2-(3-phenoxypropylcarbamoylamino)ethyl]carbamate
CID 108883312
(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
CID 59702730

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane?
The IUPAC name of 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane (CID 159398466) is 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane.
What is the SMILES notation for 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane?
The canonical SMILES for 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane is CCC1(CO)COC1.CCC1(COc2ccc(-c3ccc(OCC4(CC)COC4)cc3)cc2)COC1.CCC1(COc2ccccc2)COC1.CCCCNC(=O)OCC1(CC)COC1.
What is the InChIKey of 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane?
The InChIKey is LNAMVYZYHCIHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4.C12H16O2.C11H21NO3.C6H12O2/c1-3-23(13-25-14-23)17-27-21-9-5-19(6-10-21)20-7-11-22(12-8-20)28-18-24(4-2)15-26-16-24;1-2-12(8-13-9-12)10-14-11-6-4-3-5-7-11;1-3-5-6-12-10(13)15-9-11(4-2)7-14-8-11;1-2-6(3-7)4-8-5-6/h5-12H,3-4,13-18H2,1-2H3;3-7H,2,8-10H2,1H3;3-9H2,1-2H3,(H,12,13);7H,2-5H2,1H3.
What are the key properties of 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane?
3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane has a molecular weight of 906.21 g/mol, XLogP of 9.80, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]methyl]oxetane;(3-ethyloxetan-3-yl)methanol;(3-ethyloxetan-3-yl)methyl N-butylcarbamate;3-ethyl-3-(phenoxymethyl)oxetane is sourced from PubChem (CID 159398466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).