2-(butoxymethyl)-5-phenylmethoxypyran-4-one

C17H20O4 — CID 10517453

IUPAC2-(butoxymethyl)-5-phenylmethoxypyran-4-one
SMILESCCCCOCc1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C17H20O4/c1-2-3-9-19-12-15-10-16(18)17(13-20-15)21-11-14-7-5-4-6-8-14/h4-8,10,13H,2-3,9,11-12H2,1H3
InChIKeyRBEFVMZXKDPIDU-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.54
Rot. Bonds8

About 2-(butoxymethyl)-5-phenylmethoxypyran-4-one

2-(butoxymethyl)-5-phenylmethoxypyran-4-one (PubChem CID 10517453) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-(butoxymethyl)-5-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2-(butoxymethyl)-5-phenylmethoxypyran-4-one
PubChem CID10517453
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name2-(butoxymethyl)-5-phenylmethoxypyran-4-one
SMILESCCCCOCc1cc(=O)c(OCc2ccccc2)co1
InChIInChI=1S/C17H20O4/c1-2-3-9-19-12-15-10-16(18)17(13-20-15)21-11-14-7-5-4-6-8-14/h4-8,10,13H,2-3,9,11-12H2,1H3
InChIKeyRBEFVMZXKDPIDU-UHFFFAOYSA-N
XLogP3.54
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
butoxymethylbenzene;ethane
CID 145341806
5-butoxy-2-(hydroxymethyl)pyran-4-one
CID 14749913
5-[(4-methoxyphenyl)methoxy]-2-(prop-2-enoxymethyl)pyran-4-one
CID 10614293
2-(hepta-1,3,5-trien-3-yloxymethyl)-5-phenylmethoxypyran-4-one
CID 123388301
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3-bromobenzoate
CID 84558880
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 3,4,5-trimethoxybenzoate
CID 84559516
lithium;butoxymethylbenzene;hydride
CID 175482454
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 84559638
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
CID 84563806
acetic acid;butoxymethylbenzene
CID 139463153
[5-(butoxymethyl)furan-3-yl]methanamine
CID 62451528

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-5-phenylmethoxypyran-4-one?
The IUPAC name of 2-(butoxymethyl)-5-phenylmethoxypyran-4-one (CID 10517453) is 2-(butoxymethyl)-5-phenylmethoxypyran-4-one.
What is the SMILES notation for 2-(butoxymethyl)-5-phenylmethoxypyran-4-one?
The canonical SMILES for 2-(butoxymethyl)-5-phenylmethoxypyran-4-one is CCCCOCc1cc(=O)c(OCc2ccccc2)co1.
What is the InChIKey of 2-(butoxymethyl)-5-phenylmethoxypyran-4-one?
The InChIKey is RBEFVMZXKDPIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-2-3-9-19-12-15-10-16(18)17(13-20-15)21-11-14-7-5-4-6-8-14/h4-8,10,13H,2-3,9,11-12H2,1H3.
What are the key properties of 2-(butoxymethyl)-5-phenylmethoxypyran-4-one?
2-(butoxymethyl)-5-phenylmethoxypyran-4-one has a molecular weight of 288.34 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-5-phenylmethoxypyran-4-one is sourced from PubChem (CID 10517453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).