dibutyl 2-(2-ethylpentylidene)propanedioate

C18H32O4 — CID 90311080

IUPACdibutyl 2-(2-ethylpentylidene)propanedioate
SMILESCCCCOC(=O)C(=CC(CC)CCC)C(=O)OCCCC
InChIInChI=1S/C18H32O4/c1-5-9-12-21-17(19)16(14-15(8-4)11-7-3)18(20)22-13-10-6-2/h14-15H,5-13H2,1-4H3
InChIKeyWCLWBNNLSZKSOD-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.43
Rot. Bonds12

About dibutyl 2-(2-ethylpentylidene)propanedioate

dibutyl 2-(2-ethylpentylidene)propanedioate (PubChem CID 90311080) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is dibutyl 2-(2-ethylpentylidene)propanedioate.

Molecular Properties

Compound Namedibutyl 2-(2-ethylpentylidene)propanedioate
PubChem CID90311080
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namedibutyl 2-(2-ethylpentylidene)propanedioate
SMILESCCCCOC(=O)C(=CC(CC)CCC)C(=O)OCCCC
InChIInChI=1S/C18H32O4/c1-5-9-12-21-17(19)16(14-15(8-4)11-7-3)18(20)22-13-10-6-2/h14-15H,5-13H2,1-4H3
InChIKeyWCLWBNNLSZKSOD-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(2-ethylpentylidene)propanedioate?
The IUPAC name of dibutyl 2-(2-ethylpentylidene)propanedioate (CID 90311080) is dibutyl 2-(2-ethylpentylidene)propanedioate.
What is the SMILES notation for dibutyl 2-(2-ethylpentylidene)propanedioate?
The canonical SMILES for dibutyl 2-(2-ethylpentylidene)propanedioate is CCCCOC(=O)C(=CC(CC)CCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(2-ethylpentylidene)propanedioate?
The InChIKey is WCLWBNNLSZKSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-9-12-21-17(19)16(14-15(8-4)11-7-3)18(20)22-13-10-6-2/h14-15H,5-13H2,1-4H3.
What are the key properties of dibutyl 2-(2-ethylpentylidene)propanedioate?
dibutyl 2-(2-ethylpentylidene)propanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(2-ethylpentylidene)propanedioate is sourced from PubChem (CID 90311080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).