dibutyl 2-methylidenepentanedioate

C14H24O4 — CID 11086370

IUPACdibutyl 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C14H24O4/c1-4-6-10-17-13(15)9-8-12(3)14(16)18-11-7-5-2/h3-11H2,1-2H3
InChIKeyLAGVKLOYBNEWPG-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds10

About dibutyl 2-methylidenepentanedioate

dibutyl 2-methylidenepentanedioate (PubChem CID 11086370) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dibutyl 2-methylidenepentanedioate.

Molecular Properties

Compound Namedibutyl 2-methylidenepentanedioate
PubChem CID11086370
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedibutyl 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C14H24O4/c1-4-6-10-17-13(15)9-8-12(3)14(16)18-11-7-5-2/h3-11H2,1-2H3
InChIKeyLAGVKLOYBNEWPG-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl 2-methylidenepentanedioate?
The IUPAC name of dibutyl 2-methylidenepentanedioate (CID 11086370) is dibutyl 2-methylidenepentanedioate.
What is the SMILES notation for dibutyl 2-methylidenepentanedioate?
The canonical SMILES for dibutyl 2-methylidenepentanedioate is C=C(CCC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-methylidenepentanedioate?
The InChIKey is LAGVKLOYBNEWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-6-10-17-13(15)9-8-12(3)14(16)18-11-7-5-2/h3-11H2,1-2H3.
What are the key properties of dibutyl 2-methylidenepentanedioate?
dibutyl 2-methylidenepentanedioate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-methylidenepentanedioate is sourced from PubChem (CID 11086370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).