4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde

C15H14O3 — CID 146491778

IUPAC4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde
SMILESCOCC(=O)C1=CC=C(C=O)C2=CC=CC=CC12
InChIInChI=1S/C15H14O3/c1-18-10-15(17)14-8-7-11(9-16)12-5-3-2-4-6-13(12)14/h2-9,13H,10H2,1H3
InChIKeyYVKNWCUTDDJWIM-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.94
Rot. Bonds4

About 4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde

4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde (PubChem CID 146491778) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde
PubChem CID146491778
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde
SMILESCOCC(=O)C1=CC=C(C=O)C2=CC=CC=CC12
InChIInChI=1S/C15H14O3/c1-18-10-15(17)14-8-7-11(9-16)12-5-3-2-4-6-13(12)14/h2-9,13H,10H2,1H3
InChIKeyYVKNWCUTDDJWIM-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.94
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 4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde?
The IUPAC name of 4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde (CID 146491778) is 4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde.
What is the SMILES notation for 4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde?
The canonical SMILES for 4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde is COCC(=O)C1=CC=C(C=O)C2=CC=CC=CC12.
What is the InChIKey of 4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde?
The InChIKey is YVKNWCUTDDJWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3/c1-18-10-15(17)14-8-7-11(9-16)12-5-3-2-4-6-13(12)14/h2-9,13H,10H2,1H3.
What are the key properties of 4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde?
4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde has a molecular weight of 242.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyacetyl)-4aH-benzo[7]annulene-1-carbaldehyde is sourced from PubChem (CID 146491778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).