6-pentyl-4H-isochromene-1,3-dione

C14H16O3 — CID 10243023

IUPAC6-pentyl-4H-isochromene-1,3-dione
SMILESCCCCCc1ccc2c(c1)CC(=O)OC2=O
InChIInChI=1S/C14H16O3/c1-2-3-4-5-10-6-7-12-11(8-10)9-13(15)17-14(12)16/h6-8H,2-5,9H2,1H3
InChIKeyKBJNPNDEVPEELV-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.66
Rot. Bonds4

About 6-pentyl-4H-isochromene-1,3-dione

6-pentyl-4H-isochromene-1,3-dione (PubChem CID 10243023) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-pentyl-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name6-pentyl-4H-isochromene-1,3-dione
PubChem CID10243023
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-pentyl-4H-isochromene-1,3-dione
SMILESCCCCCc1ccc2c(c1)CC(=O)OC2=O
InChIInChI=1S/C14H16O3/c1-2-3-4-5-10-6-7-12-11(8-10)9-13(15)17-14(12)16/h6-8H,2-5,9H2,1H3
InChIKeyKBJNPNDEVPEELV-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 6-pentyl-4H-isochromene-1,3-dione?
The IUPAC name of 6-pentyl-4H-isochromene-1,3-dione (CID 10243023) is 6-pentyl-4H-isochromene-1,3-dione.
What is the SMILES notation for 6-pentyl-4H-isochromene-1,3-dione?
The canonical SMILES for 6-pentyl-4H-isochromene-1,3-dione is CCCCCc1ccc2c(c1)CC(=O)OC2=O.
What is the InChIKey of 6-pentyl-4H-isochromene-1,3-dione?
The InChIKey is KBJNPNDEVPEELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-3-4-5-10-6-7-12-11(8-10)9-13(15)17-14(12)16/h6-8H,2-5,9H2,1H3.
What are the key properties of 6-pentyl-4H-isochromene-1,3-dione?
6-pentyl-4H-isochromene-1,3-dione has a molecular weight of 232.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-4H-isochromene-1,3-dione is sourced from PubChem (CID 10243023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).