dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate

C17H30O4 — CID 134607594

IUPACdibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C(C)C(C)(C)C
InChIInChI=1S/C17H30O4/c1-7-9-11-20-15(18)14(13(3)17(4,5)6)16(19)21-12-10-8-2/h7-12H2,1-6H3
InChIKeyQYPZAGNMKMBESQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds8

About dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate

dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate (PubChem CID 134607594) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate.

Molecular Properties

Compound Namedibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate
PubChem CID134607594
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namedibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C(C)C(C)(C)C
InChIInChI=1S/C17H30O4/c1-7-9-11-20-15(18)14(13(3)17(4,5)6)16(19)21-12-10-8-2/h7-12H2,1-6H3
InChIKeyQYPZAGNMKMBESQ-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.04
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

acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
dibutyl 2,5-dioxohexanedioate
CID 90415648
butyl 3-hydroxy-2-methylprop-2-enoate
CID 141127491
butyl 2-methylprop-2-enoate;isocyanic acid
CID 172766023
CID 159701402
CID 159701402
ditridecyl oxalate
CID 18377796
CID 87429945
CID 87429945

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate?
The IUPAC name of dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate (CID 134607594) is dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate.
What is the SMILES notation for dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate?
The canonical SMILES for dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate is CCCCOC(=O)C(C(=O)OCCCC)=C(C)C(C)(C)C.
What is the InChIKey of dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate?
The InChIKey is QYPZAGNMKMBESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-7-9-11-20-15(18)14(13(3)17(4,5)6)16(19)21-12-10-8-2/h7-12H2,1-6H3.
What are the key properties of dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate?
dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(3,3-dimethylbutan-2-ylidene)propanedioate is sourced from PubChem (CID 134607594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).