2-oxo-2-pentacen-6-ylacetaldehyde

C24H14O2 — CID 87834317

IUPAC2-oxo-2-pentacen-6-ylacetaldehyde
SMILESO=CC(=O)c1c2cc3ccccc3cc2cc2cc3ccccc3cc12
InChIInChI=1S/C24H14O2/c25-14-23(26)24-21-12-17-7-3-1-5-15(17)9-19(21)11-20-10-16-6-2-4-8-18(16)13-22(20)24/h1-14H
InChIKeyULIMVVUKYNZVRX-UHFFFAOYSA-N
MW334.37 g/mol
LogP5.68
Rot. Bonds2

About 2-oxo-2-pentacen-6-ylacetaldehyde

2-oxo-2-pentacen-6-ylacetaldehyde (PubChem CID 87834317) has the molecular formula C24H14O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-oxo-2-pentacen-6-ylacetaldehyde.

Molecular Properties

Compound Name2-oxo-2-pentacen-6-ylacetaldehyde
PubChem CID87834317
Molecular FormulaC24H14O2
Molecular Weight334.37 g/mol
Exact Mass334.10
IUPAC Name2-oxo-2-pentacen-6-ylacetaldehyde
SMILESO=CC(=O)c1c2cc3ccccc3cc2cc2cc3ccccc3cc12
InChIInChI=1S/C24H14O2/c25-14-23(26)24-21-12-17-7-3-1-5-15(17)9-19(21)11-20-10-16-6-2-4-8-18(16)13-22(20)24/h1-14H
InChIKeyULIMVVUKYNZVRX-UHFFFAOYSA-N
XLogP5.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Benzanthrone
CID 6697
1-Naphthaldehyde
CID 6195
2-Acetylnaphthalene
CID 7122
2-Ethylanthraquinone
CID 6772
2-Methylanthraquinone
CID 6773
2-Naphthalenecarboxaldehyde
CID 6201
Dibenzo(b,def)chrysene-7,14-dione
CID 31412
9-Anthracenecarboxaldehyde
CID 69504
Benz(a)anthracene-7,12-dione
CID 17253
2-(4-Methyl-3-pentenyl)anthraquinone
CID 317256
1,4-Phenanthrenequinone
CID 98574
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione
CID 8317

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-pentacen-6-ylacetaldehyde?
The IUPAC name of 2-oxo-2-pentacen-6-ylacetaldehyde (CID 87834317) is 2-oxo-2-pentacen-6-ylacetaldehyde.
What is the SMILES notation for 2-oxo-2-pentacen-6-ylacetaldehyde?
The canonical SMILES for 2-oxo-2-pentacen-6-ylacetaldehyde is O=CC(=O)c1c2cc3ccccc3cc2cc2cc3ccccc3cc12.
What is the InChIKey of 2-oxo-2-pentacen-6-ylacetaldehyde?
The InChIKey is ULIMVVUKYNZVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O2/c25-14-23(26)24-21-12-17-7-3-1-5-15(17)9-19(21)11-20-10-16-6-2-4-8-18(16)13-22(20)24/h1-14H.
What are the key properties of 2-oxo-2-pentacen-6-ylacetaldehyde?
2-oxo-2-pentacen-6-ylacetaldehyde has a molecular weight of 334.37 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-pentacen-6-ylacetaldehyde is sourced from PubChem (CID 87834317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).