9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal

C30H45NO — CID 56995714

IUPAC9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal
SMILESCCCCCCCCC(CCC)N(C)c1ccc(C=CC(C)=CC=CC=C(C)C=O)cc1
InChIInChI=1S/C30H45NO/c1-6-8-9-10-11-12-18-29(15-7-2)31(5)30-23-21-28(22-24-30)20-19-26(3)16-13-14-17-27(4)25-32/h13-14,16-17,19-25,29H,6-12,15,18H2,1-5H3
InChIKeyVFSRTGGPFCECPW-UHFFFAOYSA-N
MW435.70 g/mol
LogP8.70
Rot. Bonds16

About 9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal

9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal (PubChem CID 56995714) has the molecular formula C30H45NO and a molecular weight of 435.70 g/mol. Its IUPAC name is 9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal
PubChem CID56995714
Molecular FormulaC30H45NO
Molecular Weight435.70 g/mol
Exact Mass435.35
IUPAC Name9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal
SMILESCCCCCCCCC(CCC)N(C)c1ccc(C=CC(C)=CC=CC=C(C)C=O)cc1
InChIInChI=1S/C30H45NO/c1-6-8-9-10-11-12-18-29(15-7-2)31(5)30-23-21-28(22-24-30)20-19-26(3)16-13-14-17-27(4)25-32/h13-14,16-17,19-25,29H,6-12,15,18H2,1-5H3
InChIKeyVFSRTGGPFCECPW-UHFFFAOYSA-N
XLogP8.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal?
The IUPAC name of 9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal (CID 56995714) is 9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal.
What is the SMILES notation for 9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal?
The canonical SMILES for 9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal is CCCCCCCCC(CCC)N(C)c1ccc(C=CC(C)=CC=CC=C(C)C=O)cc1.
What is the InChIKey of 9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal?
The InChIKey is VFSRTGGPFCECPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO/c1-6-8-9-10-11-12-18-29(15-7-2)31(5)30-23-21-28(22-24-30)20-19-26(3)16-13-14-17-27(4)25-32/h13-14,16-17,19-25,29H,6-12,15,18H2,1-5H3.
What are the key properties of 9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal?
9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal has a molecular weight of 435.70 g/mol, XLogP of 8.70, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[dodecan-4-yl(methyl)amino]phenyl]-2,7-dimethylnona-2,4,6,8-tetraenal is sourced from PubChem (CID 56995714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).