7-acetyl-4-methylazulene-1-carbaldehyde

C14H12O2 — CID 102251631

IUPAC7-acetyl-4-methylazulene-1-carbaldehyde
SMILESCC(=O)c1ccc(C)c2ccc(C=O)c-2c1
InChIInChI=1S/C14H12O2/c1-9-3-4-11(10(2)16)7-14-12(8-15)5-6-13(9)14/h3-8H,1-2H3
InChIKeyXZGFKKISTVBSOU-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.11
Rot. Bonds2

About 7-acetyl-4-methylazulene-1-carbaldehyde

7-acetyl-4-methylazulene-1-carbaldehyde (PubChem CID 102251631) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 7-acetyl-4-methylazulene-1-carbaldehyde.

Molecular Properties

Compound Name7-acetyl-4-methylazulene-1-carbaldehyde
PubChem CID102251631
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name7-acetyl-4-methylazulene-1-carbaldehyde
SMILESCC(=O)c1ccc(C)c2ccc(C=O)c-2c1
InChIInChI=1S/C14H12O2/c1-9-3-4-11(10(2)16)7-14-12(8-15)5-6-13(9)14/h3-8H,1-2H3
InChIKeyXZGFKKISTVBSOU-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-methylazulene-1-carbaldehyde?
The IUPAC name of 7-acetyl-4-methylazulene-1-carbaldehyde (CID 102251631) is 7-acetyl-4-methylazulene-1-carbaldehyde.
What is the SMILES notation for 7-acetyl-4-methylazulene-1-carbaldehyde?
The canonical SMILES for 7-acetyl-4-methylazulene-1-carbaldehyde is CC(=O)c1ccc(C)c2ccc(C=O)c-2c1.
What is the InChIKey of 7-acetyl-4-methylazulene-1-carbaldehyde?
The InChIKey is XZGFKKISTVBSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c1-9-3-4-11(10(2)16)7-14-12(8-15)5-6-13(9)14/h3-8H,1-2H3.
What are the key properties of 7-acetyl-4-methylazulene-1-carbaldehyde?
7-acetyl-4-methylazulene-1-carbaldehyde has a molecular weight of 212.25 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-methylazulene-1-carbaldehyde is sourced from PubChem (CID 102251631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).