4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal

C23H30O3 — CID 131733270

IUPAC4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal
SMILESCCc1cc(C)cc(CC)c1C1C(=O)C2CC(CCCC=O)CC2C1=O
InChIInChI=1S/C23H30O3/c1-4-16-10-14(3)11-17(5-2)20(16)21-22(25)18-12-15(8-6-7-9-24)13-19(18)23(21)26/h9-11,15,18-19,21H,4-8,12-13H2,1-3H3
InChIKeyQDYNVVUEIOICSN-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.37
Rot. Bonds7

About 4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal

4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal (PubChem CID 131733270) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal.

Molecular Properties

Compound Name4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal
PubChem CID131733270
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal
SMILESCCc1cc(C)cc(CC)c1C1C(=O)C2CC(CCCC=O)CC2C1=O
InChIInChI=1S/C23H30O3/c1-4-16-10-14(3)11-17(5-2)20(16)21-22(25)18-12-15(8-6-7-9-24)13-19(18)23(21)26/h9-11,15,18-19,21H,4-8,12-13H2,1-3H3
InChIKeyQDYNVVUEIOICSN-UHFFFAOYSA-N
XLogP4.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal?
The IUPAC name of 4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal (CID 131733270) is 4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal.
What is the SMILES notation for 4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal?
The canonical SMILES for 4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal is CCc1cc(C)cc(CC)c1C1C(=O)C2CC(CCCC=O)CC2C1=O.
What is the InChIKey of 4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal?
The InChIKey is QDYNVVUEIOICSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-4-16-10-14(3)11-17(5-2)20(16)21-22(25)18-12-15(8-6-7-9-24)13-19(18)23(21)26/h9-11,15,18-19,21H,4-8,12-13H2,1-3H3.
What are the key properties of 4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal?
4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal has a molecular weight of 354.49 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal is sourced from PubChem (CID 131733270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).