4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid

C20H20O3 — CID 155638342

IUPAC4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid
SMILESO=C(O)CCC(=O)C1Cc2ccccc2CCc2ccccc21
InChIInChI=1S/C20H20O3/c21-19(11-12-20(22)23)18-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)18/h1-8,18H,9-13H2,(H,22,23)
InChIKeyMRDVCLXTNGZIQF-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.55
Rot. Bonds4

About 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid

4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid (PubChem CID 155638342) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid
PubChem CID155638342
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid
SMILESO=C(O)CCC(=O)C1Cc2ccccc2CCc2ccccc21
InChIInChI=1S/C20H20O3/c21-19(11-12-20(22)23)18-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)18/h1-8,18H,9-13H2,(H,22,23)
InChIKeyMRDVCLXTNGZIQF-UHFFFAOYSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid with MolForge

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Related Compounds

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1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
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tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884
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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid?
The IUPAC name of 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid (CID 155638342) is 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid is O=C(O)CCC(=O)C1Cc2ccccc2CCc2ccccc21.
What is the InChIKey of 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid?
The InChIKey is MRDVCLXTNGZIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c21-19(11-12-20(22)23)18-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)18/h1-8,18H,9-13H2,(H,22,23).
What are the key properties of 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid?
4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaenyl)butanoic acid is sourced from PubChem (CID 155638342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).