2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene

C30H39F3O3 — CID 155712287

IUPAC2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene
SMILESCCC(C)(C)C=O.COCCCCCOc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1)=C2
InChIInChI=1S/C24H27F3O2.C6H12O/c1-28-14-3-2-4-15-29-23-13-10-21-16-19(6-5-7-20(21)17-23)18-8-11-22(12-9-18)24(25,26)27;1-4-6(2,3)5-7/h8-13,16-17H,2-7,14-15H2,1H3;5H,4H2,1-3H3
InChIKeyGJCKVTDPCZBTGZ-UHFFFAOYSA-N
MW504.63 g/mol
LogP8.40
Rot. Bonds10

About 2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene

2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 155712287) has the molecular formula C30H39F3O3 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene.

Molecular Properties

Compound Name2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene
PubChem CID155712287
Molecular FormulaC30H39F3O3
Molecular Weight504.63 g/mol
Exact Mass504.29
IUPAC Name2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene
SMILESCCC(C)(C)C=O.COCCCCCOc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1)=C2
InChIInChI=1S/C24H27F3O2.C6H12O/c1-28-14-3-2-4-15-29-23-13-10-21-16-19(6-5-7-20(21)17-23)18-8-11-22(12-9-18)24(25,26)27;1-4-6(2,3)5-7/h8-13,16-17H,2-7,14-15H2,1H3;5H,4H2,1-3H3
InChIKeyGJCKVTDPCZBTGZ-UHFFFAOYSA-N
XLogP8.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene?
The IUPAC name of 2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene (CID 155712287) is 2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene.
What is the SMILES notation for 2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene?
The canonical SMILES for 2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene is CCC(C)(C)C=O.COCCCCCOc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)cc1)=C2.
What is the InChIKey of 2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene?
The InChIKey is GJCKVTDPCZBTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O2.C6H12O/c1-28-14-3-2-4-15-29-23-13-10-21-16-19(6-5-7-20(21)17-23)18-8-11-22(12-9-18)24(25,26)27;1-4-6(2,3)5-7/h8-13,16-17H,2-7,14-15H2,1H3;5H,4H2,1-3H3.
What are the key properties of 2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene?
2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 504.63 g/mol, XLogP of 8.40, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 155712287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).