(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal

C19H23NO — CID 173304585

IUPAC(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal
SMILESCC(C=Cc1ccc(N(C)C)cc1)=CC=C/C(C)=C/C=O
InChIInChI=1S/C19H23NO/c1-16(6-5-7-17(2)14-15-21)8-9-18-10-12-19(13-11-18)20(3)4/h5-15H,1-4H3/b7-5?,9-8?,16-6?,17-14+
InChIKeyLYVPDAVLABNTOF-LMJQAFODSA-N
MW281.40 g/mol
LogP4.41
Rot. Bonds6

About (2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal

(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal (PubChem CID 173304585) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is (2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal
PubChem CID173304585
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal
SMILESCC(C=Cc1ccc(N(C)C)cc1)=CC=C/C(C)=C/C=O
InChIInChI=1S/C19H23NO/c1-16(6-5-7-17(2)14-15-21)8-9-18-10-12-19(13-11-18)20(3)4/h5-15H,1-4H3/b7-5?,9-8?,16-6?,17-14+
InChIKeyLYVPDAVLABNTOF-LMJQAFODSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.41
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 11956153
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CID 102200939
3-[4-(dimethylamino)phenyl]prop-2-enethioamide
CID 71356638
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Frequently Asked Questions

What is the IUPAC name of (2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal?
The IUPAC name of (2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal (CID 173304585) is (2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal.
What is the SMILES notation for (2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal?
The canonical SMILES for (2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal is CC(C=Cc1ccc(N(C)C)cc1)=CC=C/C(C)=C/C=O.
What is the InChIKey of (2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal?
The InChIKey is LYVPDAVLABNTOF-LMJQAFODSA-N. The full InChI is InChI=1S/C19H23NO/c1-16(6-5-7-17(2)14-15-21)8-9-18-10-12-19(13-11-18)20(3)4/h5-15H,1-4H3/b7-5?,9-8?,16-6?,17-14+.
What are the key properties of (2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal?
(2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal has a molecular weight of 281.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-9-[4-(dimethylamino)phenyl]-3,7-dimethylnona-2,4,6,8-tetraenal is sourced from PubChem (CID 173304585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).