6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde

C21H27NO — CID 74335658

IUPAC6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CCC1C(C)=CC=C(C=O)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H27NO/c1-15(2)6-13-20-16(3)7-8-18(14-23)21(20)17-9-11-19(12-10-17)22(4)5/h6-12,14,20-21H,13H2,1-5H3
InChIKeyLSQQIQKWCKRYHE-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.89
Rot. Bonds5

About 6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde

6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 74335658) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID74335658
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CCC1C(C)=CC=C(C=O)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H27NO/c1-15(2)6-13-20-16(3)7-8-18(14-23)21(20)17-9-11-19(12-10-17)22(4)5/h6-12,14,20-21H,13H2,1-5H3
InChIKeyLSQQIQKWCKRYHE-UHFFFAOYSA-N
XLogP4.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 74335658) is 6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde is CC(C)=CCC1C(C)=CC=C(C=O)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is LSQQIQKWCKRYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-15(2)6-13-20-16(3)7-8-18(14-23)21(20)17-9-11-19(12-10-17)22(4)5/h6-12,14,20-21H,13H2,1-5H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 309.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 74335658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).