4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid

C14H18O5 — CID 82185777

IUPAC4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
SMILESCOc1ccc(CCC(=O)C(=O)O)cc1OC(C)C
InChIInChI=1S/C14H18O5/c1-9(2)19-13-8-10(5-7-12(13)18-3)4-6-11(15)14(16)17/h5,7-9H,4,6H2,1-3H3,(H,16,17)
InChIKeyCSUDCXUGBJBZSG-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.07
Rot. Bonds7

About 4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid

4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid (PubChem CID 82185777) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
PubChem CID82185777
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
SMILESCOc1ccc(CCC(=O)C(=O)O)cc1OC(C)C
InChIInChI=1S/C14H18O5/c1-9(2)19-13-8-10(5-7-12(13)18-3)4-6-11(15)14(16)17/h5,7-9H,4,6H2,1-3H3,(H,16,17)
InChIKeyCSUDCXUGBJBZSG-UHFFFAOYSA-N
XLogP2.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 46764441
3-(3,4-dimethoxyphenyl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 38999781
methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
CID 64503586
methyl 2-[(2-methoxy-2-oxoethyl)-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]amino]acetate
CID 11624530
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
3-(3,4-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 33155420
2-[5-(2-aminoethyl)-2-methoxyphenoxy]propanamide
CID 54930549
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid?
The IUPAC name of 4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid (CID 82185777) is 4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid is COc1ccc(CCC(=O)C(=O)O)cc1OC(C)C.
What is the InChIKey of 4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid?
The InChIKey is CSUDCXUGBJBZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-9(2)19-13-8-10(5-7-12(13)18-3)4-6-11(15)14(16)17/h5,7-9H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid?
4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid has a molecular weight of 266.29 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid is sourced from PubChem (CID 82185777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).