3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene

C27H38O4 — CID 144765463

IUPAC3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCCOCc1cc(C(C)(C)c2cc(COCCC)c3c(c2)CO3)cc(COC)c1C
InChIInChI=1S/C27H38O4/c1-7-9-29-16-21-12-24(11-20(15-28-6)19(21)3)27(4,5)25-13-22(17-30-10-8-2)26-23(14-25)18-31-26/h11-14H,7-10,15-18H2,1-6H3
InChIKeyPOMMVLKOPSAHLP-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.21
Rot. Bonds12

About 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene

3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 144765463) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID144765463
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCCOCc1cc(C(C)(C)c2cc(COCCC)c3c(c2)CO3)cc(COC)c1C
InChIInChI=1S/C27H38O4/c1-7-9-29-16-21-12-24(11-20(15-28-6)19(21)3)27(4,5)25-13-22(17-30-10-8-2)26-23(14-25)18-31-26/h11-14H,7-10,15-18H2,1-6H3
InChIKeyPOMMVLKOPSAHLP-UHFFFAOYSA-N
XLogP6.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene with MolForge

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Related Compounds

3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene;propan-1-ol
CID 144765462
4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[8-(methoxymethyl)-4H-1,3-benzodioxin-6-yl]ethyl]-2,6-bis(methoxymethyl)phenol
CID 130392714
4-[2-[3,5-bis(2-ethoxyethoxymethyl)-4-hydroxyphenyl]propan-2-yl]-2-(2-ethoxyethoxymethyl)-6-(2-methoxyethoxymethyl)phenol
CID 176631810
ethane;1-methyl-2-(propoxymethyl)benzene
CID 144908346
5-butyl-7-[2-(2-methoxyethoxy)ethoxymethyl]-2,3-dihydro-1-benzofuran
CID 126698625
5-(propoxymethyl)-6-propyl-1,3-benzodioxole
CID 91665385
4-[2-[4-hydroxy-3,5-bis(1-methoxypropan-2-yloxymethyl)phenyl]propan-2-yl]-2-(methoxymethyl)-6-(1-methoxypropan-2-yloxymethyl)phenol
CID 121336558
8-[[5-bromo-3-[(6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methoxymethyl]-2-(methoxymethoxy)phenyl]methoxymethyl]-6-tert-butyl-2,2-dimethyl-4H-1,3-benzodioxine
CID 10628822
2-(methoxymethyl)-N-(2-propoxyethyl)aniline
CID 106451815
2,5-dimethyl-3-(propoxymethyl)thiophene
CID 174163703
7-[2-(2-butoxyethoxy)ethoxymethyl]-5-butyl-2,3-dihydro-1-benzofuran
CID 126673278
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene (CID 144765463) is 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene is CCCOCc1cc(C(C)(C)c2cc(COCCC)c3c(c2)CO3)cc(COC)c1C.
What is the InChIKey of 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is POMMVLKOPSAHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-7-9-29-16-21-12-24(11-20(15-28-6)19(21)3)27(4,5)25-13-22(17-30-10-8-2)26-23(14-25)18-31-26/h11-14H,7-10,15-18H2,1-6H3.
What are the key properties of 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene?
3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 426.60 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(methoxymethyl)-4-methyl-5-(propoxymethyl)phenyl]propan-2-yl]-5-(propoxymethyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 144765463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).