3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde

C23H32O — CID 123981226

IUPAC3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCC(C)(C)c1cc(C2=CCC(C)C(C=O)=C2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H32O/c1-8-23(6,7)21-13-18(12-20(14-21)22(3,4)5)17-10-9-16(2)19(11-17)15-24/h10-16H,8-9H2,1-7H3
InChIKeyNTIKDSCNUXFDNX-UHFFFAOYSA-N
MW324.51 g/mol
LogP6.22
Rot. Bonds4

About 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde

3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 123981226) has the molecular formula C23H32O and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID123981226
Molecular FormulaC23H32O
Molecular Weight324.51 g/mol
Exact Mass324.25
IUPAC Name3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCC(C)(C)c1cc(C2=CCC(C)C(C=O)=C2)cc(C(C)(C)C)c1
InChIInChI=1S/C23H32O/c1-8-23(6,7)21-13-18(12-20(14-21)22(3,4)5)17-10-9-16(2)19(11-17)15-24/h10-16H,8-9H2,1-7H3
InChIKeyNTIKDSCNUXFDNX-UHFFFAOYSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde (CID 123981226) is 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde is CCC(C)(C)c1cc(C2=CCC(C)C(C=O)=C2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is NTIKDSCNUXFDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O/c1-8-23(6,7)21-13-18(12-20(14-21)22(3,4)5)17-10-9-16(2)19(11-17)15-24/h10-16H,8-9H2,1-7H3.
What are the key properties of 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde?
3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 324.51 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-(2-methylbutan-2-yl)phenyl]-6-methylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 123981226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).