2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate

C19H26O3 — CID 10881194

IUPAC2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
SMILESCC(C)C(OC(=O)C1C(=O)CC[C@H]1c1ccccc1)C(C)C
InChIInChI=1S/C19H26O3/c1-12(2)18(13(3)4)22-19(21)17-15(10-11-16(17)20)14-8-6-5-7-9-14/h5-9,12-13,15,17-18H,10-11H2,1-4H3/t15-,17?/m0/s1
InChIKeyLJPALKUVADBXHG-MYJWUSKBSA-N
MW302.41 g/mol
LogP3.97
Rot. Bonds5

About 2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate

2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate (PubChem CID 10881194) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
PubChem CID10881194
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
SMILESCC(C)C(OC(=O)C1C(=O)CC[C@H]1c1ccccc1)C(C)C
InChIInChI=1S/C19H26O3/c1-12(2)18(13(3)4)22-19(21)17-15(10-11-16(17)20)14-8-6-5-7-9-14/h5-9,12-13,15,17-18H,10-11H2,1-4H3/t15-,17?/m0/s1
InChIKeyLJPALKUVADBXHG-MYJWUSKBSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Iophendylate
CID 7458
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Rhodinyl phenylacetate
CID 23623724
Diethyl phenylmalonate
CID 66514
Benzeneacetic acid, alpha-formyl-, methyl ester
CID 110729
Ethyl acetylphenylacetate
CID 95389
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Ethyl 10-(2-iodophenyl)undecanoate
CID 3037234

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate?
The IUPAC name of 2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate (CID 10881194) is 2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate?
The canonical SMILES for 2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate is CC(C)C(OC(=O)C1C(=O)CC[C@H]1c1ccccc1)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate?
The InChIKey is LJPALKUVADBXHG-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H26O3/c1-12(2)18(13(3)4)22-19(21)17-15(10-11-16(17)20)14-8-6-5-7-9-14/h5-9,12-13,15,17-18H,10-11H2,1-4H3/t15-,17?/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate?
2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 10881194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).