dibutyl 2-(2-propylhexylidene)propanedioate

C20H36O4 — CID 90311025

IUPACdibutyl 2-(2-propylhexylidene)propanedioate
SMILESCCCCOC(=O)C(=CC(CCC)CCCC)C(=O)OCCCC
InChIInChI=1S/C20H36O4/c1-5-9-13-17(12-8-4)16-18(19(21)23-14-10-6-2)20(22)24-15-11-7-3/h16-17H,5-15H2,1-4H3
InChIKeyLUXQJHXAPJLFIU-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.21
Rot. Bonds14

About dibutyl 2-(2-propylhexylidene)propanedioate

dibutyl 2-(2-propylhexylidene)propanedioate (PubChem CID 90311025) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is dibutyl 2-(2-propylhexylidene)propanedioate.

Molecular Properties

Compound Namedibutyl 2-(2-propylhexylidene)propanedioate
PubChem CID90311025
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namedibutyl 2-(2-propylhexylidene)propanedioate
SMILESCCCCOC(=O)C(=CC(CCC)CCCC)C(=O)OCCCC
InChIInChI=1S/C20H36O4/c1-5-9-13-17(12-8-4)16-18(19(21)23-14-10-6-2)20(22)24-15-11-7-3/h16-17H,5-15H2,1-4H3
InChIKeyLUXQJHXAPJLFIU-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.21
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

dibutyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311483
bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate
CID 90311168
dibutyl 2,3-di(ethylidene)butanedioate
CID 89106710
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
dipentyl 2-ethylidenepropanedioate
CID 151511130
dibutyl 2-[(2R)-2-phenylpropylidene]propanedioate
CID 102597585
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl 2-butylhexanoate;stannane
CID 172996715
dipropyl 2-(2,2-difluoroethylidene)propanedioate
CID 138677003
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
butyl 2,3-dioxopropanoate
CID 11252149

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(2-propylhexylidene)propanedioate?
The IUPAC name of dibutyl 2-(2-propylhexylidene)propanedioate (CID 90311025) is dibutyl 2-(2-propylhexylidene)propanedioate.
What is the SMILES notation for dibutyl 2-(2-propylhexylidene)propanedioate?
The canonical SMILES for dibutyl 2-(2-propylhexylidene)propanedioate is CCCCOC(=O)C(=CC(CCC)CCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(2-propylhexylidene)propanedioate?
The InChIKey is LUXQJHXAPJLFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-9-13-17(12-8-4)16-18(19(21)23-14-10-6-2)20(22)24-15-11-7-3/h16-17H,5-15H2,1-4H3.
What are the key properties of dibutyl 2-(2-propylhexylidene)propanedioate?
dibutyl 2-(2-propylhexylidene)propanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.21, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(2-propylhexylidene)propanedioate is sourced from PubChem (CID 90311025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).