3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid

C16H16O5 — CID 82073112

IUPAC3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(=O)oc2C(=O)O)cc1
InChIInChI=1S/C16H16O5/c1-2-3-10-20-12-6-4-11(5-7-12)13-8-9-14(17)21-15(13)16(18)19/h4-9H,2-3,10H2,1H3,(H,18,19)
InChIKeyXLSCNVNFLDBZMM-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.18
Rot. Bonds6

About 3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid

3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid (PubChem CID 82073112) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid
PubChem CID82073112
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid
SMILESCCCCOc1ccc(-c2ccc(=O)oc2C(=O)O)cc1
InChIInChI=1S/C16H16O5/c1-2-3-10-20-12-6-4-11(5-7-12)13-8-9-14(17)21-15(13)16(18)19/h4-9H,2-3,10H2,1H3,(H,18,19)
InChIKeyXLSCNVNFLDBZMM-UHFFFAOYSA-N
XLogP3.18
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid
CID 82073104
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2-(4-decoxyphenyl)benzoic acid
CID 19898368
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 70836257
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
2-(4-butoxyphenyl)pyrimidine-5-carboxylic acid
CID 14765882
6-butyl-5-(4-methoxyphenyl)pyran-2-one
CID 11242353
4-(4-butoxyphenyl)chromen-2-one
CID 102166344

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid?
The IUPAC name of 3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid (CID 82073112) is 3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid.
What is the SMILES notation for 3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid?
The canonical SMILES for 3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid is CCCCOc1ccc(-c2ccc(=O)oc2C(=O)O)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid?
The InChIKey is XLSCNVNFLDBZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-2-3-10-20-12-6-4-11(5-7-12)13-8-9-14(17)21-15(13)16(18)19/h4-9H,2-3,10H2,1H3,(H,18,19).
What are the key properties of 3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid?
3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid is sourced from PubChem (CID 82073112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).