3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane

C27H38O4 — CID 59711354

IUPAC3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane
SMILESC=CCOCCCCCCCCOc1ccc2cc(OCC3(CC)COC3)ccc2c1
InChIInChI=1S/C27H38O4/c1-3-15-28-16-9-7-5-6-8-10-17-30-25-13-11-24-19-26(14-12-23(24)18-25)31-22-27(4-2)20-29-21-27/h3,11-14,18-19H,1,4-10,15-17,20-22H2,2H3
InChIKeyVRPSKFJSDUEBDN-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.57
Rot. Bonds16

About 3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane

3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane (PubChem CID 59711354) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane
PubChem CID59711354
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane
SMILESC=CCOCCCCCCCCOc1ccc2cc(OCC3(CC)COC3)ccc2c1
InChIInChI=1S/C27H38O4/c1-3-15-28-16-9-7-5-6-8-10-17-30-25-13-11-24-19-26(14-12-23(24)18-25)31-22-27(4-2)20-29-21-27/h3,11-14,18-19H,1,4-10,15-17,20-22H2,2H3
InChIKeyVRPSKFJSDUEBDN-UHFFFAOYSA-N
XLogP6.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxy]phenol
CID 59711338
3-ethyl-3-[[7-[(3-ethyloxetan-3-yl)methoxy]naphthalen-2-yl]oxymethyl]oxetane;3-[[7-(oxetan-3-ylmethoxy)naphthalen-2-yl]oxymethyl]oxetane
CID 158020153
1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
CID 59318851
triethoxy-[3-[4-[4-[10-[(3-ethyloxetan-3-yl)methoxy]decoxy]phenyl]phenoxy]propyl]silane
CID 91076781
[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
3-ethyl-3-[6-[[9-methyl-7-[2-(4-octoxyphenyl)ethynyl]-9H-fluoren-2-yl]oxy]hexoxymethyl]oxetane
CID 58586897
[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
7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile
CID 71094053
3-ethyl-3-[(3-methylphenoxy)methyl]oxetane
CID 70976864
3-[2-[4-[6-[(4-ethenylphenyl)methoxy]hexoxy]phenyl]ethyl]-3-ethyloxetane
CID 91320896
[6-[(3-ethyloxetan-3-yl)methoxy]naphthalen-2-yl] 6-[(3-methyloxetan-3-yl)methoxy]naphthalene-2-carboxylate
CID 89177624
methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59197240

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane (CID 59711354) is 3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane is C=CCOCCCCCCCCOc1ccc2cc(OCC3(CC)COC3)ccc2c1.
What is the InChIKey of 3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane?
The InChIKey is VRPSKFJSDUEBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-3-15-28-16-9-7-5-6-8-10-17-30-25-13-11-24-19-26(14-12-23(24)18-25)31-22-27(4-2)20-29-21-27/h3,11-14,18-19H,1,4-10,15-17,20-22H2,2H3.
What are the key properties of 3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane?
3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane has a molecular weight of 426.60 g/mol, XLogP of 6.57, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[6-(8-prop-2-enoxyoctoxy)naphthalen-2-yl]oxymethyl]oxetane is sourced from PubChem (CID 59711354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).