3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane

C19H24O5 — CID 118321744

IUPAC3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane
SMILESCC(=O)c1c(O)c2ccccc2oc1=O.CCCCCC1CCO1
InChIInChI=1S/C11H8O4.C8H16O/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14;1-2-3-4-5-8-6-7-9-8/h2-5,13H,1H3;8H,2-7H2,1H3
InChIKeyDIHKSSJSCMOZRG-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.06
Rot. Bonds5

About 3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane

3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane (PubChem CID 118321744) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane.

Molecular Properties

Compound Name3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane
PubChem CID118321744
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane
SMILESCC(=O)c1c(O)c2ccccc2oc1=O.CCCCCC1CCO1
InChIInChI=1S/C11H8O4.C8H16O/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14;1-2-3-4-5-8-6-7-9-8/h2-5,13H,1H3;8H,2-7H2,1H3
InChIKeyDIHKSSJSCMOZRG-UHFFFAOYSA-N
XLogP4.06
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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CID 54695440
4-hydroxy-3-(2-octoxyacetyl)chromen-2-one
CID 118321741
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CID 67793049
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
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CID 100994271
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CID 153315843
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776
N-(6-benzamidohexyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54706041
2-octadecyloxetane
CID 168986267
1-bromobutane;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87484130
3-acetyl-4-phenylchromen-2-one
CID 56965161
[cyclohexyl(pentan-3-yl)phosphoryl]cyclohexane;dicyclohexylphosphorylcyclohexane;4-hydroxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;terbium
CID 177066651

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane?
The IUPAC name of 3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane (CID 118321744) is 3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane.
What is the SMILES notation for 3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane?
The canonical SMILES for 3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane is CC(=O)c1c(O)c2ccccc2oc1=O.CCCCCC1CCO1.
What is the InChIKey of 3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane?
The InChIKey is DIHKSSJSCMOZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4.C8H16O/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14;1-2-3-4-5-8-6-7-9-8/h2-5,13H,1H3;8H,2-7H2,1H3.
What are the key properties of 3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane?
3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane has a molecular weight of 332.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxychromen-2-one;2-pentyloxetane is sourced from PubChem (CID 118321744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).