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

C30H46O5 — CID 144765462

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;propan-1-ol
SMILESCCCO.CCCOCc1cc(C(C)(C)c2cc(COCCC)c3c(c2)CO3)cc(COC)c1C
InChIInChI=1S/C27H38O4.C3H8O/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;1-2-3-4/h11-14H,7-10,15-18H2,1-6H3;4H,2-3H2,1H3
InChIKeyBZXYYMOQGCPQON-UHFFFAOYSA-N
MW486.69 g/mol
LogP6.60
Rot. Bonds13

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;propan-1-ol

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 (PubChem CID 144765462) has the molecular formula C30H46O5 and a molecular weight of 486.69 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;propan-1-ol.

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;propan-1-ol
PubChem CID144765462
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
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;propan-1-ol
SMILESCCCO.CCCOCc1cc(C(C)(C)c2cc(COCCC)c3c(c2)CO3)cc(COC)c1C
InChIInChI=1S/C27H38O4.C3H8O/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;1-2-3-4/h11-14H,7-10,15-18H2,1-6H3;4H,2-3H2,1H3
InChIKeyBZXYYMOQGCPQON-UHFFFAOYSA-N
XLogP6.60
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;propan-1-ol 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
CID 144765463
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
2-(2-hydroxyethyl)-4-[2-[3-[2-[4-hydroxy-3-(2-hydroxyethyl)-5-(methoxymethyl)phenyl]propan-2-yl]-5-[2-[4-hydroxy-3-(hydroxymethyl)-5-(methoxymethyl)phenyl]propan-2-yl]phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
CID 90335386
3-[(5-ethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]propan-1-ol
CID 70846960
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
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
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CID 114482242
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CID 59672204
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CID 114483267

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;propan-1-ol?
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;propan-1-ol (CID 144765462) 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;propan-1-ol.
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;propan-1-ol?
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;propan-1-ol is CCCO.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;propan-1-ol?
The InChIKey is BZXYYMOQGCPQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4.C3H8O/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;1-2-3-4/h11-14H,7-10,15-18H2,1-6H3;4H,2-3H2,1H3.
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;propan-1-ol?
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 has a molecular weight of 486.69 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 5 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;propan-1-ol is sourced from PubChem (CID 144765462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).