3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid

C16H16O5 — CID 82073104

IUPAC3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid
SMILESCC(C)COc1ccc(-c2ccc(=O)oc2C(=O)O)cc1
InChIInChI=1S/C16H16O5/c1-10(2)9-20-12-5-3-11(4-6-12)13-7-8-14(17)21-15(13)16(18)19/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyMICFSQIBVVQSFJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.04
Rot. Bonds5

About 3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid

3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid (PubChem CID 82073104) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid
PubChem CID82073104
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid
SMILESCC(C)COc1ccc(-c2ccc(=O)oc2C(=O)O)cc1
InChIInChI=1S/C16H16O5/c1-10(2)9-20-12-5-3-11(4-6-12)13-7-8-14(17)21-15(13)16(18)19/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyMICFSQIBVVQSFJ-UHFFFAOYSA-N
XLogP3.04
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 70702357
4-methyl-2-[(4-methylphenoxy)methyl]pentanoic acid
CID 117242212
methyl 6-oxo-3-phenylpyran-2-carboxylate
CID 164686446
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
3-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 91901557
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
1-[5-[4-(2-methylpropoxy)phenyl]-1,2-oxazol-4-yl]ethanone
CID 95466052
4-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylic acid
CID 82488490
5-(2-methylpropoxy)-2-benzofuran-1,3-dione
CID 139672228
4-(2-methylpropoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4937273
4-[4-(2-methylpropoxy)phenyl]-1H-pyrazol-5-amine
CID 61393233
2-[2-(1-carboxy-3-methylbutyl)-4-(2-methylpropoxy)phenyl]-4-methylpentanoic acid
CID 150500133

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid?
The IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid (CID 82073104) is 3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid.
What is the SMILES notation for 3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid?
The canonical SMILES for 3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid is CC(C)COc1ccc(-c2ccc(=O)oc2C(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid?
The InChIKey is MICFSQIBVVQSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-10(2)9-20-12-5-3-11(4-6-12)13-7-8-14(17)21-15(13)16(18)19/h3-8,10H,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid?
3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)phenyl]-6-oxopyran-2-carboxylic acid is sourced from PubChem (CID 82073104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).