7-butoxy-4-methylchromen-2-one

C14H16O3 — CID 3111004

IUPAC7-butoxy-4-methylchromen-2-one
SMILESCCCCOc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C14H16O3/c1-3-4-7-16-11-5-6-12-10(2)8-14(15)17-13(12)9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyFIBWFIHURYJGEP-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.28
Rot. Bonds4

About 7-butoxy-4-methylchromen-2-one

7-butoxy-4-methylchromen-2-one (PubChem CID 3111004) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 7-butoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-butoxy-4-methylchromen-2-one
PubChem CID3111004
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name7-butoxy-4-methylchromen-2-one
SMILESCCCCOc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C14H16O3/c1-3-4-7-16-11-5-6-12-10(2)8-14(15)17-13(12)9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyFIBWFIHURYJGEP-UHFFFAOYSA-N
XLogP3.28
TPSA39.44 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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-4-methylchromen-2-one?
The IUPAC name of 7-butoxy-4-methylchromen-2-one (CID 3111004) is 7-butoxy-4-methylchromen-2-one.
What is the SMILES notation for 7-butoxy-4-methylchromen-2-one?
The canonical SMILES for 7-butoxy-4-methylchromen-2-one is CCCCOc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 7-butoxy-4-methylchromen-2-one?
The InChIKey is FIBWFIHURYJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-4-7-16-11-5-6-12-10(2)8-14(15)17-13(12)9-11/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 7-butoxy-4-methylchromen-2-one?
7-butoxy-4-methylchromen-2-one has a molecular weight of 232.28 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-4-methylchromen-2-one is sourced from PubChem (CID 3111004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).