4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde

C29H33NO3 — CID 24859833

IUPAC4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)C(c3ccc([N+](=O)[O-])cc3)C2)C(C)(C)CCC1
InChIInChI=1S/C29H33NO3/c1-21(10-17-28-22(2)8-6-18-29(28,3)4)7-5-9-23-11-12-25(20-31)27(19-23)24-13-15-26(16-14-24)30(32)33/h5,7,9-17,20,27H,6,8,18-19H2,1-4H3/b9-5+,17-10+,21-7+
InChIKeyHMTNBNWFZPAROO-YGKBHGACSA-N
MW443.59 g/mol
LogP7.72
Rot. Bonds7

About 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde

4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24859833) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24859833
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)C(c3ccc([N+](=O)[O-])cc3)C2)C(C)(C)CCC1
InChIInChI=1S/C29H33NO3/c1-21(10-17-28-22(2)8-6-18-29(28,3)4)7-5-9-23-11-12-25(20-31)27(19-23)24-13-15-26(16-14-24)30(32)33/h5,7,9-17,20,27H,6,8,18-19H2,1-4H3/b9-5+,17-10+,21-7+
InChIKeyHMTNBNWFZPAROO-YGKBHGACSA-N
XLogP7.72
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 24859833) is 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde is CC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)C(c3ccc([N+](=O)[O-])cc3)C2)C(C)(C)CCC1.
What is the InChIKey of 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is HMTNBNWFZPAROO-YGKBHGACSA-N. The full InChI is InChI=1S/C29H33NO3/c1-21(10-17-28-22(2)8-6-18-29(28,3)4)7-5-9-23-11-12-25(20-31)27(19-23)24-13-15-26(16-14-24)30(32)33/h5,7,9-17,20,27H,6,8,18-19H2,1-4H3/b9-5+,17-10+,21-7+.
What are the key properties of 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde?
4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 443.59 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]-6-(4-nitrophenyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24859833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).