3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid

C14H16O6 — CID 117449755

IUPAC3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1cc(C(CC(=O)O)C2CC2)c(O)cc1O
InChIInChI=1S/C14H16O6/c1-20-14(19)10-4-9(11(15)6-12(10)16)8(5-13(17)18)7-2-3-7/h4,6-8,15-16H,2-3,5H2,1H3,(H,17,18)
InChIKeyJPIDQSNCNNCGNT-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.85
Rot. Bonds5

About 3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid

3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid (PubChem CID 117449755) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid
PubChem CID117449755
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1cc(C(CC(=O)O)C2CC2)c(O)cc1O
InChIInChI=1S/C14H16O6/c1-20-14(19)10-4-9(11(15)6-12(10)16)8(5-13(17)18)7-2-3-7/h4,6-8,15-16H,2-3,5H2,1H3,(H,17,18)
InChIKeyJPIDQSNCNNCGNT-UHFFFAOYSA-N
XLogP1.85
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
CID 117474720
3-cyclopropyl-3-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 117415157
3-cyclopropyl-3-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117449817
3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663
3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117457799
3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117472174
3-cyclopropyl-3-[4-(difluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 117393605
3-cyclopropyl-3-(2-fluoro-3-hydroxy-5-methylphenyl)propanoic acid
CID 117348794
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid (CID 117449755) is 3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid is COC(=O)c1cc(C(CC(=O)O)C2CC2)c(O)cc1O.
What is the InChIKey of 3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid?
The InChIKey is JPIDQSNCNNCGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-20-14(19)10-4-9(11(15)6-12(10)16)8(5-13(17)18)7-2-3-7/h4,6-8,15-16H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid?
3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 117449755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).