4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid

C19H26O5 — CID 67499628

IUPAC4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid
SMILESCCOC(=O)CC1(CCC(CO)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H26O5/c1-2-24-17(21)12-19(9-10-19)8-7-15(13-20)11-14-3-5-16(6-4-14)18(22)23/h3-6,15,20H,2,7-13H2,1H3,(H,22,23)
InChIKeyMMYFSWDXVXREHS-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.05
Rot. Bonds10

About 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid

4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid (PubChem CID 67499628) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid
PubChem CID67499628
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid
SMILESCCOC(=O)CC1(CCC(CO)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H26O5/c1-2-24-17(21)12-19(9-10-19)8-7-15(13-20)11-14-3-5-16(6-4-14)18(22)23/h3-6,15,20H,2,7-13H2,1H3,(H,22,23)
InChIKeyMMYFSWDXVXREHS-UHFFFAOYSA-N
XLogP3.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]butanoic acid
CID 70315449
bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]-2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) 2-[(4-methoxycarbonylphenyl)methyl]propanedioate;bis(prop-2-enyl) propanedioate;methyl 4-ethylbenzoate
CID 91190874
bis(prop-2-enyl) 2-[2-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]ethyl]propanedioate
CID 141176548
4-[(2R)-3-ethoxy-2-(ethylamino)-3-oxopropyl]benzoic acid;hydrochloride
CID 174370593
4-(2-acetyloxy-2-fluoroethyl)benzoic acid
CID 70013932
ethyl 2-[1-[[benzyl(2-hydroxyethyl)amino]methyl]cyclopropyl]acetate
CID 135289845
4-(5-ethoxy-3,5-dioxopentyl)benzoic acid
CID 102330010
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
CID 170892858
4-[2-(sulfanylmethyl)tridecyl]benzoic acid
CID 21492427
4-(2-chlorobutyl)benzoic acid
CID 82161732
4-[[(1-ethoxy-3,4-dimethyl-1-oxopentan-3-yl)amino]methyl]benzoic acid
CID 122033089

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid?
The IUPAC name of 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid (CID 67499628) is 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid.
What is the SMILES notation for 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid?
The canonical SMILES for 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid is CCOC(=O)CC1(CCC(CO)Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid?
The InChIKey is MMYFSWDXVXREHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-2-24-17(21)12-19(9-10-19)8-7-15(13-20)11-14-3-5-16(6-4-14)18(22)23/h3-6,15,20H,2,7-13H2,1H3,(H,22,23).
What are the key properties of 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid?
4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid has a molecular weight of 334.41 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-ethoxy-2-oxoethyl)cyclopropyl]-2-(hydroxymethyl)butyl]benzoic acid is sourced from PubChem (CID 67499628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).