2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde

C20H14O4 — CID 102202062

IUPAC2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde
SMILESO=CCC12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12
InChIInChI=1S/C20H14O4/c21-10-9-20-13-7-3-1-5-11(13)15(12-6-2-4-8-14(12)20)16-17(20)19(23)24-18(16)22/h1-8,10,15-17H,9H2
InChIKeyWAKAUNCBYUZZAW-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.34
Rot. Bonds2

About 2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde

2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde (PubChem CID 102202062) has the molecular formula C20H14O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde
PubChem CID102202062
Molecular FormulaC20H14O4
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Name2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde
SMILESO=CCC12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12
InChIInChI=1S/C20H14O4/c21-10-9-20-13-7-3-1-5-11(13)15(12-6-2-4-8-14(12)20)16-17(20)19(23)24-18(16)22/h1-8,10,15-17H,9H2
InChIKeyWAKAUNCBYUZZAW-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde?
The IUPAC name of 2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde (CID 102202062) is 2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde.
What is the SMILES notation for 2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde?
The canonical SMILES for 2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde is O=CCC12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12.
What is the InChIKey of 2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde?
The InChIKey is WAKAUNCBYUZZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4/c21-10-9-20-13-7-3-1-5-11(13)15(12-6-2-4-8-14(12)20)16-17(20)19(23)24-18(16)22/h1-8,10,15-17H,9H2.
What are the key properties of 2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde?
2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde has a molecular weight of 318.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16,18-dioxo-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)acetaldehyde is sourced from PubChem (CID 102202062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).