dibutyl 2-chloro-2-phenylpropanedioate

C17H23ClO4 — CID 19073801

IUPACdibutyl 2-chloro-2-phenylpropanedioate
SMILESCCCCOC(=O)C(Cl)(C(=O)OCCCC)c1ccccc1
InChIInChI=1S/C17H23ClO4/c1-3-5-12-21-15(19)17(18,14-10-8-7-9-11-14)16(20)22-13-6-4-2/h7-11H,3-6,12-13H2,1-2H3
InChIKeySSGHMBOYZYGAAO-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.81
Rot. Bonds9

About dibutyl 2-chloro-2-phenylpropanedioate

dibutyl 2-chloro-2-phenylpropanedioate (PubChem CID 19073801) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is dibutyl 2-chloro-2-phenylpropanedioate.

Molecular Properties

Compound Namedibutyl 2-chloro-2-phenylpropanedioate
PubChem CID19073801
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Namedibutyl 2-chloro-2-phenylpropanedioate
SMILESCCCCOC(=O)C(Cl)(C(=O)OCCCC)c1ccccc1
InChIInChI=1S/C17H23ClO4/c1-3-5-12-21-15(19)17(18,14-10-8-7-9-11-14)16(20)22-13-6-4-2/h7-11H,3-6,12-13H2,1-2H3
InChIKeySSGHMBOYZYGAAO-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,2-dibromo-2-phenylacetate
CID 67401521
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
hexyl 3-methoxy-2,2-diphenylpropanoate
CID 137478928
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
CID 141391925
butyl 5-phenylnonan-5-yl carbonate
CID 174564437
butyl 2-benzyl-2-butylhexanoate
CID 57035745
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
benzoic acid;butyl acetate
CID 67420594
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-chloro-2-phenylpropanedioate?
The IUPAC name of dibutyl 2-chloro-2-phenylpropanedioate (CID 19073801) is dibutyl 2-chloro-2-phenylpropanedioate.
What is the SMILES notation for dibutyl 2-chloro-2-phenylpropanedioate?
The canonical SMILES for dibutyl 2-chloro-2-phenylpropanedioate is CCCCOC(=O)C(Cl)(C(=O)OCCCC)c1ccccc1.
What is the InChIKey of dibutyl 2-chloro-2-phenylpropanedioate?
The InChIKey is SSGHMBOYZYGAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-3-5-12-21-15(19)17(18,14-10-8-7-9-11-14)16(20)22-13-6-4-2/h7-11H,3-6,12-13H2,1-2H3.
What are the key properties of dibutyl 2-chloro-2-phenylpropanedioate?
dibutyl 2-chloro-2-phenylpropanedioate has a molecular weight of 326.82 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-chloro-2-phenylpropanedioate is sourced from PubChem (CID 19073801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).