(3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde

C16H22N2O — CID 167020310

IUPAC(3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1=CC(C)[C@@](C)(Cn2ccnc2C)C(C)=C1C=O
InChIInChI=1S/C16H22N2O/c1-11-8-12(2)16(5,13(3)15(11)9-19)10-18-7-6-17-14(18)4/h6-9,12H,10H2,1-5H3/t12?,16-/m1/s1
InChIKeyUPVQNNJYFKWYEJ-PVQCJRHBSA-N
MW258.36 g/mol
LogP3.31
Rot. Bonds3

About (3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde

(3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 167020310) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is (3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID167020310
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name(3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde
SMILESCC1=CC(C)[C@@](C)(Cn2ccnc2C)C(C)=C1C=O
InChIInChI=1S/C16H22N2O/c1-11-8-12(2)16(5,13(3)15(11)9-19)10-18-7-6-17-14(18)4/h6-9,12H,10H2,1-5H3/t12?,16-/m1/s1
InChIKeyUPVQNNJYFKWYEJ-PVQCJRHBSA-N
XLogP3.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of (3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde (CID 167020310) is (3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for (3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for (3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde is CC1=CC(C)[C@@](C)(Cn2ccnc2C)C(C)=C1C=O.
What is the InChIKey of (3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is UPVQNNJYFKWYEJ-PVQCJRHBSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-8-12(2)16(5,13(3)15(11)9-19)10-18-7-6-17-14(18)4/h6-9,12H,10H2,1-5H3/t12?,16-/m1/s1.
What are the key properties of (3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde?
(3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 258.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,3,4,6-tetramethyl-3-[(2-methylimidazol-1-yl)methyl]cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 167020310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).