4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde

C57H55NO9S — CID 162258788

IUPAC4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
SMILESCC(C)(C)c1ccc(C=O)cc1.Cc1ccc(C)c(C=O)c1.Cc1ccccc1C=O.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccnc1.O=Cc1ccoc1.O=Cc1ccsc1
InChIInChI=1S/C13H10O2.C11H14O.C9H10O.C8H8O.C6H5NO.C5H4O2.C5H4OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-7-3-4-8(2)9(5-7)6-10;1-7-4-2-3-5-8(7)6-9;8-5-6-2-1-3-7-4-6;2*6-3-5-1-2-7-4-5/h1-10H;4-8H,1-3H3;3-6H,1-2H3;2-6H,1H3;1-5H;2*1-4H
InChIKeyZYYIKZCFKWMNPC-UHFFFAOYSA-N
MW930.13 g/mol
LogP13.56
Rot. Bonds9

About 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde

4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde (PubChem CID 162258788) has the molecular formula C57H55NO9S and a molecular weight of 930.13 g/mol. Its IUPAC name is 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde.

Molecular Properties

Compound Name4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
PubChem CID162258788
Molecular FormulaC57H55NO9S
Molecular Weight930.13 g/mol
Exact Mass929.36
IUPAC Name4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
SMILESCC(C)(C)c1ccc(C=O)cc1.Cc1ccc(C)c(C=O)c1.Cc1ccccc1C=O.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccnc1.O=Cc1ccoc1.O=Cc1ccsc1
InChIInChI=1S/C13H10O2.C11H14O.C9H10O.C8H8O.C6H5NO.C5H4O2.C5H4OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-7-3-4-8(2)9(5-7)6-10;1-7-4-2-3-5-8(7)6-9;8-5-6-2-1-3-7-4-6;2*6-3-5-1-2-7-4-5/h1-10H;4-8H,1-3H3;3-6H,1-2H3;2-6H,1H3;1-5H;2*1-4H
InChIKeyZYYIKZCFKWMNPC-UHFFFAOYSA-N
XLogP13.56
TPSA154.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.13
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
The IUPAC name of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde (CID 162258788) is 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde.
What is the SMILES notation for 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
The canonical SMILES for 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde is CC(C)(C)c1ccc(C=O)cc1.Cc1ccc(C)c(C=O)c1.Cc1ccccc1C=O.O=Cc1ccc(Oc2ccccc2)cc1.O=Cc1cccnc1.O=Cc1ccoc1.O=Cc1ccsc1.
What is the InChIKey of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
The InChIKey is ZYYIKZCFKWMNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C11H14O.C9H10O.C8H8O.C6H5NO.C5H4O2.C5H4OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12;1-11(2,3)10-6-4-9(8-12)5-7-10;1-7-3-4-8(2)9(5-7)6-10;1-7-4-2-3-5-8(7)6-9;8-5-6-2-1-3-7-4-6;2*6-3-5-1-2-7-4-5/h1-10H;4-8H,1-3H3;3-6H,1-2H3;2-6H,1H3;1-5H;2*1-4H.
What are the key properties of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde has a molecular weight of 930.13 g/mol, XLogP of 13.56, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde is sourced from PubChem (CID 162258788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).