6-butoxy-8H-isochromene-8-carbaldehyde

C14H16O3 — CID 174673006

IUPAC6-butoxy-8H-isochromene-8-carbaldehyde
SMILESCCCCOC1=CC(C=O)C2=COC=CC2=C1
InChIInChI=1S/C14H16O3/c1-2-3-5-17-13-7-11-4-6-16-10-14(11)12(8-13)9-15/h4,6-10,12H,2-3,5H2,1H3
InChIKeyXTYKFKKEVCBIBC-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.87
Rot. Bonds5

About 6-butoxy-8H-isochromene-8-carbaldehyde

6-butoxy-8H-isochromene-8-carbaldehyde (PubChem CID 174673006) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-butoxy-8H-isochromene-8-carbaldehyde.

Molecular Properties

Compound Name6-butoxy-8H-isochromene-8-carbaldehyde
PubChem CID174673006
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-butoxy-8H-isochromene-8-carbaldehyde
SMILESCCCCOC1=CC(C=O)C2=COC=CC2=C1
InChIInChI=1S/C14H16O3/c1-2-3-5-17-13-7-11-4-6-16-10-14(11)12(8-13)9-15/h4,6-10,12H,2-3,5H2,1H3
InChIKeyXTYKFKKEVCBIBC-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-8H-isochromene-8-carbaldehyde?
The IUPAC name of 6-butoxy-8H-isochromene-8-carbaldehyde (CID 174673006) is 6-butoxy-8H-isochromene-8-carbaldehyde.
What is the SMILES notation for 6-butoxy-8H-isochromene-8-carbaldehyde?
The canonical SMILES for 6-butoxy-8H-isochromene-8-carbaldehyde is CCCCOC1=CC(C=O)C2=COC=CC2=C1.
What is the InChIKey of 6-butoxy-8H-isochromene-8-carbaldehyde?
The InChIKey is XTYKFKKEVCBIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-3-5-17-13-7-11-4-6-16-10-14(11)12(8-13)9-15/h4,6-10,12H,2-3,5H2,1H3.
What are the key properties of 6-butoxy-8H-isochromene-8-carbaldehyde?
6-butoxy-8H-isochromene-8-carbaldehyde has a molecular weight of 232.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-8H-isochromene-8-carbaldehyde is sourced from PubChem (CID 174673006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).