[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate

C19H28O6 — CID 99794837

IUPAC[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)CCCC(CO)(CO)CO)cc1
InChIInChI=1S/C19H28O6/c1-3-15-6-8-16(9-7-15)18(24)14(2)25-17(23)5-4-10-19(11-20,12-21)13-22/h6-9,14,20-22H,3-5,10-13H2,1-2H3/t14-/m1/s1
InChIKeyYXMMBGMAFCUNPF-CQSZACIVSA-N
MW352.43 g/mol
LogP1.50
Rot. Bonds11

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate (PubChem CID 99794837) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate
PubChem CID99794837
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)CCCC(CO)(CO)CO)cc1
InChIInChI=1S/C19H28O6/c1-3-15-6-8-16(9-7-15)18(24)14(2)25-17(23)5-4-10-19(11-20,12-21)13-22/h6-9,14,20-22H,3-5,10-13H2,1-2H3/t14-/m1/s1
InChIKeyYXMMBGMAFCUNPF-CQSZACIVSA-N
XLogP1.50
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate 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

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 52889689
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 52889690
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783196
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
2-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 43799619
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7752998
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969065
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 4985443
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7889553
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
1-(4-ethylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one
CID 82955506

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate?
The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate (CID 99794837) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate.
What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate?
The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate is CCc1ccc(C(=O)[C@@H](C)OC(=O)CCCC(CO)(CO)CO)cc1.
What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate?
The InChIKey is YXMMBGMAFCUNPF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28O6/c1-3-15-6-8-16(9-7-15)18(24)14(2)25-17(23)5-4-10-19(11-20,12-21)13-22/h6-9,14,20-22H,3-5,10-13H2,1-2H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate?
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate has a molecular weight of 352.43 g/mol, XLogP of 1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 6-hydroxy-5,5-bis(hydroxymethyl)hexanoate is sourced from PubChem (CID 99794837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).