dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate

C20H28O4 — CID 102597585

IUPACdibutyl 2-[(2R)-2-phenylpropylidene]propanedioate
SMILESCCCCOC(=O)C(=C[C@@H](C)c1ccccc1)C(=O)OCCCC
InChIInChI=1S/C20H28O4/c1-4-6-13-23-19(21)18(20(22)24-14-7-5-2)15-16(3)17-11-9-8-10-12-17/h8-12,15-16H,4-7,13-14H2,1-3H3/t16-/m1/s1
InChIKeyHPJKFFSQTFHTNM-MRXNPFEDSA-N
MW332.44 g/mol
LogP4.40
Rot. Bonds10

About dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate

dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate (PubChem CID 102597585) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate.

Molecular Properties

Compound Namedibutyl 2-[(2R)-2-phenylpropylidene]propanedioate
PubChem CID102597585
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namedibutyl 2-[(2R)-2-phenylpropylidene]propanedioate
SMILESCCCCOC(=O)C(=C[C@@H](C)c1ccccc1)C(=O)OCCCC
InChIInChI=1S/C20H28O4/c1-4-6-13-23-19(21)18(20(22)24-14-7-5-2)15-16(3)17-11-9-8-10-12-17/h8-12,15-16H,4-7,13-14H2,1-3H3/t16-/m1/s1
InChIKeyHPJKFFSQTFHTNM-MRXNPFEDSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

butyl (E)-2-fluoro-4-phenylpent-2-enoate
CID 101182486
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
dibutyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311483
ethyl 2-ethyl-4-phenylpent-2-enoate
CID 123338226
butyl N-(1-phenylethyl)carbamate
CID 571821
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
pentyl (2S)-2-phenylpropanoate
CID 70845237
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl 2-(2-propylhexylidene)propanedioate
CID 90311025
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate?
The IUPAC name of dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate (CID 102597585) is dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate.
What is the SMILES notation for dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate?
The canonical SMILES for dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate is CCCCOC(=O)C(=C[C@@H](C)c1ccccc1)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate?
The InChIKey is HPJKFFSQTFHTNM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28O4/c1-4-6-13-23-19(21)18(20(22)24-14-7-5-2)15-16(3)17-11-9-8-10-12-17/h8-12,15-16H,4-7,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate?
dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate has a molecular weight of 332.44 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate is sourced from PubChem (CID 102597585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).