1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde

C14H14O — CID 71317478

IUPAC1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1(C=O)CC=CC=C1c1ccccc1
InChIInChI=1S/C14H14O/c1-14(11-15)10-6-5-9-13(14)12-7-3-2-4-8-12/h2-9,11H,10H2,1H3
InChIKeyHDXYCUPOFBEAKK-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.24
Rot. Bonds2

About 1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde

1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 71317478) has the molecular formula C14H14O and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID71317478
Molecular FormulaC14H14O
Molecular Weight198.27 g/mol
Exact Mass198.10
IUPAC Name1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1(C=O)CC=CC=C1c1ccccc1
InChIInChI=1S/C14H14O/c1-14(11-15)10-6-5-9-13(14)12-7-3-2-4-8-12/h2-9,11H,10H2,1H3
InChIKeyHDXYCUPOFBEAKK-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde (CID 71317478) is 1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde is CC1(C=O)CC=CC=C1c1ccccc1.
What is the InChIKey of 1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is HDXYCUPOFBEAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O/c1-14(11-15)10-6-5-9-13(14)12-7-3-2-4-8-12/h2-9,11H,10H2,1H3.
What are the key properties of 1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde?
1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 198.27 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 71317478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).