7-butoxy-2-oxochromene-6-carbaldehyde

C14H14O4 — CID 88582324

IUPAC7-butoxy-2-oxochromene-6-carbaldehyde
SMILESCCCCOc1cc2oc(=O)ccc2cc1C=O
InChIInChI=1S/C14H14O4/c1-2-3-6-17-12-8-13-10(7-11(12)9-15)4-5-14(16)18-13/h4-5,7-9H,2-3,6H2,1H3
InChIKeyAHTPRQNLGHWUHB-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.78
Rot. Bonds5

About 7-butoxy-2-oxochromene-6-carbaldehyde

7-butoxy-2-oxochromene-6-carbaldehyde (PubChem CID 88582324) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 7-butoxy-2-oxochromene-6-carbaldehyde.

Molecular Properties

Compound Name7-butoxy-2-oxochromene-6-carbaldehyde
PubChem CID88582324
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name7-butoxy-2-oxochromene-6-carbaldehyde
SMILESCCCCOc1cc2oc(=O)ccc2cc1C=O
InChIInChI=1S/C14H14O4/c1-2-3-6-17-12-8-13-10(7-11(12)9-15)4-5-14(16)18-13/h4-5,7-9H,2-3,6H2,1H3
InChIKeyAHTPRQNLGHWUHB-UHFFFAOYSA-N
XLogP2.78
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-2-oxochromene-6-carbaldehyde?
The IUPAC name of 7-butoxy-2-oxochromene-6-carbaldehyde (CID 88582324) is 7-butoxy-2-oxochromene-6-carbaldehyde.
What is the SMILES notation for 7-butoxy-2-oxochromene-6-carbaldehyde?
The canonical SMILES for 7-butoxy-2-oxochromene-6-carbaldehyde is CCCCOc1cc2oc(=O)ccc2cc1C=O.
What is the InChIKey of 7-butoxy-2-oxochromene-6-carbaldehyde?
The InChIKey is AHTPRQNLGHWUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-2-3-6-17-12-8-13-10(7-11(12)9-15)4-5-14(16)18-13/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 7-butoxy-2-oxochromene-6-carbaldehyde?
7-butoxy-2-oxochromene-6-carbaldehyde has a molecular weight of 246.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-2-oxochromene-6-carbaldehyde is sourced from PubChem (CID 88582324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).