dicyclohexyl 2-phenylpropanedioate

C21H28O4 — CID 130210180

IUPACdicyclohexyl 2-phenylpropanedioate
SMILESO=C(OC1CCCCC1)C(C(=O)OC1CCCCC1)c1ccccc1
InChIInChI=1S/C21H28O4/c22-20(24-17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(23)25-18-14-8-3-9-15-18/h1,4-5,10-11,17-19H,2-3,6-9,12-15H2
InChIKeyLOOAIALDOHXEKD-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.52
Rot. Bonds5

About dicyclohexyl 2-phenylpropanedioate

dicyclohexyl 2-phenylpropanedioate (PubChem CID 130210180) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is dicyclohexyl 2-phenylpropanedioate.

Molecular Properties

Compound Namedicyclohexyl 2-phenylpropanedioate
PubChem CID130210180
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namedicyclohexyl 2-phenylpropanedioate
SMILESO=C(OC1CCCCC1)C(C(=O)OC1CCCCC1)c1ccccc1
InChIInChI=1S/C21H28O4/c22-20(24-17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(23)25-18-14-8-3-9-15-18/h1,4-5,10-11,17-19H,2-3,6-9,12-15H2
InChIKeyLOOAIALDOHXEKD-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 3,3,3-trifluoro-2-phenylpropanoate
CID 142194176
[1-(cyclohexanecarbonyl)piperidin-4-yl] 2,2-diphenylacetate
CID 67886001
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclohexyl 4-amino-4-phenylbutanoate
CID 61279831
cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 100941161
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
2-cyclohexyloxy-2-phenylacetic acid
CID 43424351
cyclohexyl 2-aminobenzoate
CID 24510
methyl (2R)-2-cyclohexyloxy-2-phenylacetate
CID 45114259
cyclopentyl 2-(4-methoxyphenyl)sulfanyl-2-phenylacetate
CID 175065739
cyclopentyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-phenylpropanoate
CID 10450451

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 2-phenylpropanedioate?
The IUPAC name of dicyclohexyl 2-phenylpropanedioate (CID 130210180) is dicyclohexyl 2-phenylpropanedioate.
What is the SMILES notation for dicyclohexyl 2-phenylpropanedioate?
The canonical SMILES for dicyclohexyl 2-phenylpropanedioate is O=C(OC1CCCCC1)C(C(=O)OC1CCCCC1)c1ccccc1.
What is the InChIKey of dicyclohexyl 2-phenylpropanedioate?
The InChIKey is LOOAIALDOHXEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c22-20(24-17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(23)25-18-14-8-3-9-15-18/h1,4-5,10-11,17-19H,2-3,6-9,12-15H2.
What are the key properties of dicyclohexyl 2-phenylpropanedioate?
dicyclohexyl 2-phenylpropanedioate has a molecular weight of 344.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 2-phenylpropanedioate is sourced from PubChem (CID 130210180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).