6-butoxy-4-methylchromen-2-one

C14H16O3 — CID 91726871

IUPAC6-butoxy-4-methylchromen-2-one
SMILESCCCCOc1ccc2oc(=O)cc(C)c2c1
InChIInChI=1S/C14H16O3/c1-3-4-7-16-11-5-6-13-12(9-11)10(2)8-14(15)17-13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyXRUJWJBYEIRFHU-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.28
Rot. Bonds4

About 6-butoxy-4-methylchromen-2-one

6-butoxy-4-methylchromen-2-one (PubChem CID 91726871) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-butoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-butoxy-4-methylchromen-2-one
PubChem CID91726871
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-butoxy-4-methylchromen-2-one
SMILESCCCCOc1ccc2oc(=O)cc(C)c2c1
InChIInChI=1S/C14H16O3/c1-3-4-7-16-11-5-6-13-12(9-11)10(2)8-14(15)17-13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyXRUJWJBYEIRFHU-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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Related Compounds

6-decoxy-4-methylchromen-2-one
CID 3818631
6-[3-(diethylamino)-2-hydroxypropoxy]-4-methylchromen-2-one
CID 44578881
4-amino-7-butoxychromen-2-one
CID 175494716
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one
CID 166441109
6-[(2-hydroxyanilino)methoxy]-4-methylchromen-2-one
CID 122188453
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
[3-[2-(4-methyl-2-oxochromen-6-yl)oxyethylamino]phenyl]boronic acid
CID 142731462
6-ethoxy-4-propylchromen-2-one
CID 134087770
4-(4-butoxyphenyl)chromen-2-one
CID 102166344
acetaldehyde;2,3-dimethyl-5-octoxy-1-benzofuran
CID 161038813

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-4-methylchromen-2-one?
The IUPAC name of 6-butoxy-4-methylchromen-2-one (CID 91726871) is 6-butoxy-4-methylchromen-2-one.
What is the SMILES notation for 6-butoxy-4-methylchromen-2-one?
The canonical SMILES for 6-butoxy-4-methylchromen-2-one is CCCCOc1ccc2oc(=O)cc(C)c2c1.
What is the InChIKey of 6-butoxy-4-methylchromen-2-one?
The InChIKey is XRUJWJBYEIRFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-4-7-16-11-5-6-13-12(9-11)10(2)8-14(15)17-13/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 6-butoxy-4-methylchromen-2-one?
6-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 6-butoxy-4-methylchromen-2-one is sourced from PubChem (CID 91726871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).