3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde

C16H11F13O3 — CID 23103673

IUPAC3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde
SMILESCOc1cc(C=O)ccc1OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H11F13O3/c1-31-10-6-8(7-30)2-3-9(10)32-5-4-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-3,6-7H,4-5H2,1H3
InChIKeyADKKCICYIUIGKA-UHFFFAOYSA-N
MW498.24 g/mol
LogP6.02
Rot. Bonds10

About 3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde

3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde (PubChem CID 23103673) has the molecular formula C16H11F13O3 and a molecular weight of 498.24 g/mol. Its IUPAC name is 3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde
PubChem CID23103673
Molecular FormulaC16H11F13O3
Molecular Weight498.24 g/mol
Exact Mass498.05
IUPAC Name3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde
SMILESCOc1cc(C=O)ccc1OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H11F13O3/c1-31-10-6-8(7-30)2-3-9(10)32-5-4-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-3,6-7H,4-5H2,1H3
InChIKeyADKKCICYIUIGKA-UHFFFAOYSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.24
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-methoxy-3-(3-methoxy-3-methylbutoxy)benzaldehyde
CID 102974983
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490686
3-methoxy-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]benzaldehyde
CID 117052334
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde?
The IUPAC name of 3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde (CID 23103673) is 3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde.
What is the SMILES notation for 3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde?
The canonical SMILES for 3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde is COc1cc(C=O)ccc1OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde?
The InChIKey is ADKKCICYIUIGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F13O3/c1-31-10-6-8(7-30)2-3-9(10)32-5-4-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde?
3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde has a molecular weight of 498.24 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzaldehyde is sourced from PubChem (CID 23103673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).