dipropyl 2-(2-butylheptylidene)propanedioate

C20H36O4 — CID 90311081

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

About dipropyl 2-(2-butylheptylidene)propanedioate

dipropyl 2-(2-butylheptylidene)propanedioate (PubChem CID 90311081) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is dipropyl 2-(2-butylheptylidene)propanedioate.

Molecular Properties

Compound Namedipropyl 2-(2-butylheptylidene)propanedioate
PubChem CID90311081
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namedipropyl 2-(2-butylheptylidene)propanedioate
SMILESCCCCCC(C=C(C(=O)OCCC)C(=O)OCCC)CCCC
InChIInChI=1S/C20H36O4/c1-5-9-11-13-17(12-10-6-2)16-18(19(21)23-14-7-3)20(22)24-15-8-4/h16-17H,5-15H2,1-4H3
InChIKeyAKZKCFMOYRRNFW-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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Frequently Asked Questions

What is the IUPAC name of dipropyl 2-(2-butylheptylidene)propanedioate?
The IUPAC name of dipropyl 2-(2-butylheptylidene)propanedioate (CID 90311081) is dipropyl 2-(2-butylheptylidene)propanedioate.
What is the SMILES notation for dipropyl 2-(2-butylheptylidene)propanedioate?
The canonical SMILES for dipropyl 2-(2-butylheptylidene)propanedioate is CCCCCC(C=C(C(=O)OCCC)C(=O)OCCC)CCCC.
What is the InChIKey of dipropyl 2-(2-butylheptylidene)propanedioate?
The InChIKey is AKZKCFMOYRRNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-9-11-13-17(12-10-6-2)16-18(19(21)23-14-7-3)20(22)24-15-8-4/h16-17H,5-15H2,1-4H3.
What are the key properties of dipropyl 2-(2-butylheptylidene)propanedioate?
dipropyl 2-(2-butylheptylidene)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 dipropyl 2-(2-butylheptylidene)propanedioate is sourced from PubChem (CID 90311081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).