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

C52H53NO8S — CID 161441299

IUPAC4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
SMILESCC(C)(C)c1ccc(C=O)cc1.Cc1ccc(C)c(C=O)c1.Cc1ccc(C=O)cc1.Cc1ccccc1C=O.O=Cc1cccnc1.O=Cc1ccoc1.O=Cc1ccsc1
InChIInChI=1S/C11H14O.C9H10O.2C8H8O.C6H5NO.C5H4O2.C5H4OS/c1-11(2,3)10-6-4-9(8-12)5-7-10;1-7-3-4-8(2)9(5-7)6-10;1-7-2-4-8(6-9)5-3-7;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/h4-8H,1-3H3;3-6H,1-2H3;2*2-6H,1H3;1-5H;2*1-4H
InChIKeyVZHQCVWBNMPKIU-UHFFFAOYSA-N
MW852.06 g/mol
LogP12.07
Rot. Bonds7

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

4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde (PubChem CID 161441299) has the molecular formula C52H53NO8S and a molecular weight of 852.06 g/mol. Its IUPAC name is 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde.

Molecular Properties

Compound Name4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
PubChem CID161441299
Molecular FormulaC52H53NO8S
Molecular Weight852.06 g/mol
Exact Mass851.35
IUPAC Name4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
SMILESCC(C)(C)c1ccc(C=O)cc1.Cc1ccc(C)c(C=O)c1.Cc1ccc(C=O)cc1.Cc1ccccc1C=O.O=Cc1cccnc1.O=Cc1ccoc1.O=Cc1ccsc1
InChIInChI=1S/C11H14O.C9H10O.2C8H8O.C6H5NO.C5H4O2.C5H4OS/c1-11(2,3)10-6-4-9(8-12)5-7-10;1-7-3-4-8(2)9(5-7)6-10;1-7-2-4-8(6-9)5-3-7;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/h4-8H,1-3H3;3-6H,1-2H3;2*2-6H,1H3;1-5H;2*1-4H
InChIKeyVZHQCVWBNMPKIU-UHFFFAOYSA-N
XLogP12.07
TPSA145.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.06
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,4-Trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
CID 157475025
1-(Furan-2-yl)-4-phenyl-8-pyridin-3-yl-5-thiophen-2-ylanthracene-9,10-dione
CID 145474352
Ethane;furan;pyridine;thiophene;toluene;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 157590119
Benzene;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;methane;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene
CID 157783194
Ethane;furan;methane;naphthalene;pyridine;thiophene;toluene
CID 157856960
Cumene;ethane;furan;tris(2-methylpropane);pyridine;thiophene
CID 157857547
Benzene;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;methane;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene
CID 158012305
6-Tert-butylpyridine-3-carbaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-phenoxybenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde
CID 158276877
Benzene;1,1'-biphenyl;9,9-diphenylfluorene;ethane;furan;methane;naphthalene;1-naphthalen-1-ylnaphthalene;1-naphthalen-2-ylnaphthalene;2-naphthalen-2-ylnaphthalene;1-phenylnaphthalene;2-phenylnaphthalene;pyridine;thiophene
CID 158277034
Ethane;furan;methane;naphthalene;pyridine;thiophene;toluene
CID 158324891
dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene
CID 158536471
Ethane;furan;2-methylpyridine;naphthalene;thiophene;toluene
CID 158584481

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
The IUPAC name of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde (CID 161441299) is 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde.
What is the SMILES notation for 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
The canonical SMILES for 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde is CC(C)(C)c1ccc(C=O)cc1.Cc1ccc(C)c(C=O)c1.Cc1ccc(C=O)cc1.Cc1ccccc1C=O.O=Cc1cccnc1.O=Cc1ccoc1.O=Cc1ccsc1.
What is the InChIKey of 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
The InChIKey is VZHQCVWBNMPKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C9H10O.2C8H8O.C6H5NO.C5H4O2.C5H4OS/c1-11(2,3)10-6-4-9(8-12)5-7-10;1-7-3-4-8(2)9(5-7)6-10;1-7-2-4-8(6-9)5-3-7;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/h4-8H,1-3H3;3-6H,1-2H3;2*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-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde?
4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde has a molecular weight of 852.06 g/mol, XLogP of 12.07, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzaldehyde;2,5-dimethylbenzaldehyde;furan-3-carbaldehyde;2-methylbenzaldehyde;4-methylbenzaldehyde;pyridine-3-carbaldehyde;thiophene-3-carbaldehyde is sourced from PubChem (CID 161441299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).