1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid

C16H20O6 — CID 171898186

IUPAC1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H20O6/c1-2-22-13(18)9-12(17)14(19)10-3-5-11(6-4-10)16(7-8-16)15(20)21/h3-6,12,14,17,19H,2,7-9H2,1H3,(H,20,21)
InChIKeyUCDSJHQKGWINGR-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.15
Rot. Bonds7

About 1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid

1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 171898186) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID171898186
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCCOC(=O)CC(O)C(O)c1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H20O6/c1-2-22-13(18)9-12(17)14(19)10-3-5-11(6-4-10)16(7-8-16)15(20)21/h3-6,12,14,17,19H,2,7-9H2,1H3,(H,20,21)
InChIKeyUCDSJHQKGWINGR-UHFFFAOYSA-N
XLogP1.15
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
1-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carboxylic acid
CID 170830862
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 4-[4-(carbamoylamino)phenyl]-3,4-dihydroxybutanoate
CID 171897779
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 4-oxo-4-(1-phenylcyclopropyl)butanoate
CID 66323170
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
ethyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897191
1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171899979
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
CID 171898295
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid (CID 171898186) is 1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid is CCOC(=O)CC(O)C(O)c1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UCDSJHQKGWINGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-2-22-13(18)9-12(17)14(19)10-3-5-11(6-4-10)16(7-8-16)15(20)21/h3-6,12,14,17,19H,2,7-9H2,1H3,(H,20,21).
What are the key properties of 1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171898186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).