(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde

C21H29NO — CID 44586778

IUPAC(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H29NO/c1-5-6-7-8-20-16(2)9-10-18(15-23)21(20)17-11-13-19(14-12-17)22(3)4/h9-15,20-21H,5-8H2,1-4H3/t20-,21+/m0/s1
InChIKeyZHFNFDSBKMOSCS-LEWJYISDSA-N
MW311.47 g/mol
LogP5.12
Rot. Bonds7

About (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde

(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 44586778) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID44586778
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H29NO/c1-5-6-7-8-20-16(2)9-10-18(15-23)21(20)17-11-13-19(14-12-17)22(3)4/h9-15,20-21H,5-8H2,1-4H3/t20-,21+/m0/s1
InChIKeyZHFNFDSBKMOSCS-LEWJYISDSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.12
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-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 (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde (CID 44586778) is (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde is CCCCC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is ZHFNFDSBKMOSCS-LEWJYISDSA-N. The full InChI is InChI=1S/C21H29NO/c1-5-6-7-8-20-16(2)9-10-18(15-23)21(20)17-11-13-19(14-12-17)22(3)4/h9-15,20-21H,5-8H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde?
(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 311.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 44586778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).