2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene

C25H42O — CID 18519368

IUPAC2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene
SMILESCCCCCCCCCCCCCCCCCCc1cc2cc(C)c1o2
InChIInChI=1S/C25H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21-24-20-22(2)25(23)26-24/h20-21H,3-19H2,1-2H3
InChIKeyQLDKAUPIBSGTQZ-UHFFFAOYSA-N
MW358.61 g/mol
LogP8.98
Rot. Bonds17

About 2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene

2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene (PubChem CID 18519368) has the molecular formula C25H42O and a molecular weight of 358.61 g/mol. Its IUPAC name is 2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene.

Molecular Properties

Compound Name2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene
PubChem CID18519368
Molecular FormulaC25H42O
Molecular Weight358.61 g/mol
Exact Mass358.32
IUPAC Name2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene
SMILESCCCCCCCCCCCCCCCCCCc1cc2cc(C)c1o2
InChIInChI=1S/C25H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21-24-20-22(2)25(23)26-24/h20-21H,3-19H2,1-2H3
InChIKeyQLDKAUPIBSGTQZ-UHFFFAOYSA-N
XLogP8.98
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-methyl-7-oxabicyclo[2.2.1]hepta-1,3,5-triene
CID 18790901
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4-dodecyl-6-methylbenzene-1,3-diamine
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2,5-dimethyl-3-pentylfuran
CID 15522203
ethane;3-methyl-4-pentylfuran
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1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
1-heptyl-2,3,5-trimethylbenzene
CID 90943000
2-amino-5-methyl-4-nonylphenol
CID 139643471
4,5-di(tricosyl)furan-2-carbaldehyde
CID 177254410
3-methyl-4-octylthiophene
CID 22052993

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene?
The IUPAC name of 2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene (CID 18519368) is 2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene.
What is the SMILES notation for 2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene?
The canonical SMILES for 2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene is CCCCCCCCCCCCCCCCCCc1cc2cc(C)c1o2.
What is the InChIKey of 2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene?
The InChIKey is QLDKAUPIBSGTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21-24-20-22(2)25(23)26-24/h20-21H,3-19H2,1-2H3.
What are the key properties of 2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene?
2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene has a molecular weight of 358.61 g/mol, XLogP of 8.98, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-octadecyl-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene is sourced from PubChem (CID 18519368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).