(5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde

C21H27NO — CID 44587334

IUPAC(5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CC[C@@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H27NO/c1-15(2)6-13-20-16(3)7-8-18(14-23)21(20)17-9-11-19(12-10-17)22(4)5/h6-12,14,20-21H,13H2,1-5H3/t20-,21-/m1/s1
InChIKeyLSQQIQKWCKRYHE-NHCUHLMSSA-N
MW309.45 g/mol
LogP4.89
Rot. Bonds5

About (5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde

(5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 44587334) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name(5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID44587334
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)=CC[C@@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H27NO/c1-15(2)6-13-20-16(3)7-8-18(14-23)21(20)17-9-11-19(12-10-17)22(4)5/h6-12,14,20-21H,13H2,1-5H3/t20-,21-/m1/s1
InChIKeyLSQQIQKWCKRYHE-NHCUHLMSSA-N
XLogP4.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.89
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 7031
CID 7031
CID 7479
CID 7479
CID 67114
CID 67114
CID 5284506
CID 5284506
CID 5377268
CID 5377268
CID 10737
CID 10737
CID 75037
CID 75037
CID 1550696
CID 1550696
CID 736533
CID 736533
CID 2507867
CID 2507867
CID 5709047
CID 5709047
CID 291354
CID 291354

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of (5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde (CID 44587334) is (5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for (5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for (5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde is CC(C)=CC[C@@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of (5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is LSQQIQKWCKRYHE-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H27NO/c1-15(2)6-13-20-16(3)7-8-18(14-23)21(20)17-9-11-19(12-10-17)22(4)5/h6-12,14,20-21H,13H2,1-5H3/t20-,21-/m1/s1.
What are the key properties of (5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde?
(5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 309.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 44587334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).