dibutyl 2-(2,3-dimethylbutylidene)propanedioate

C17H30O4 — CID 90311483

IUPACdibutyl 2-(2,3-dimethylbutylidene)propanedioate
SMILESCCCCOC(=O)C(=CC(C)C(C)C)C(=O)OCCCC
InChIInChI=1S/C17H30O4/c1-6-8-10-20-16(18)15(12-14(5)13(3)4)17(19)21-11-9-7-2/h12-14H,6-11H2,1-5H3
InChIKeyVJXBOMAXUKOKTI-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.89
Rot. Bonds10

About dibutyl 2-(2,3-dimethylbutylidene)propanedioate

dibutyl 2-(2,3-dimethylbutylidene)propanedioate (PubChem CID 90311483) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is dibutyl 2-(2,3-dimethylbutylidene)propanedioate.

Molecular Properties

Compound Namedibutyl 2-(2,3-dimethylbutylidene)propanedioate
PubChem CID90311483
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namedibutyl 2-(2,3-dimethylbutylidene)propanedioate
SMILESCCCCOC(=O)C(=CC(C)C(C)C)C(=O)OCCCC
InChIInChI=1S/C17H30O4/c1-6-8-10-20-16(18)15(12-14(5)13(3)4)17(19)21-11-9-7-2/h12-14H,6-11H2,1-5H3
InChIKeyVJXBOMAXUKOKTI-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.89
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

diethyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311904
dibutyl 2-(2-propylhexylidene)propanedioate
CID 90311025
dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate
CID 102597585
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
dipentyl 2-ethylidenepropanedioate
CID 151511130
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
dibutyl 2-(2-methylpropylidene)-3-propan-2-ylbutanedioate
CID 89106717
dipropyl 2-(2,2-difluoroethylidene)propanedioate
CID 138677003
1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
CID 156762089
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
acetic acid;dibutyl oxalate
CID 175057200

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(2,3-dimethylbutylidene)propanedioate?
The IUPAC name of dibutyl 2-(2,3-dimethylbutylidene)propanedioate (CID 90311483) is dibutyl 2-(2,3-dimethylbutylidene)propanedioate.
What is the SMILES notation for dibutyl 2-(2,3-dimethylbutylidene)propanedioate?
The canonical SMILES for dibutyl 2-(2,3-dimethylbutylidene)propanedioate is CCCCOC(=O)C(=CC(C)C(C)C)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(2,3-dimethylbutylidene)propanedioate?
The InChIKey is VJXBOMAXUKOKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-6-8-10-20-16(18)15(12-14(5)13(3)4)17(19)21-11-9-7-2/h12-14H,6-11H2,1-5H3.
What are the key properties of dibutyl 2-(2,3-dimethylbutylidene)propanedioate?
dibutyl 2-(2,3-dimethylbutylidene)propanedioate has a molecular weight of 298.42 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(2,3-dimethylbutylidene)propanedioate is sourced from PubChem (CID 90311483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).