dibutyl 2-fluoren-9-ylidenepropanedioate

C24H26O4 — CID 140879625

IUPACdibutyl 2-fluoren-9-ylidenepropanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H26O4/c1-3-5-15-27-23(25)22(24(26)28-16-6-4-2)21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14H,3-6,15-16H2,1-2H3
InChIKeyRIEMBBQMZSFDQF-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.16
Rot. Bonds8

About dibutyl 2-fluoren-9-ylidenepropanedioate

dibutyl 2-fluoren-9-ylidenepropanedioate (PubChem CID 140879625) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is dibutyl 2-fluoren-9-ylidenepropanedioate.

Molecular Properties

Compound Namedibutyl 2-fluoren-9-ylidenepropanedioate
PubChem CID140879625
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Namedibutyl 2-fluoren-9-ylidenepropanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H26O4/c1-3-5-15-27-23(25)22(24(26)28-16-6-4-2)21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14H,3-6,15-16H2,1-2H3
InChIKeyRIEMBBQMZSFDQF-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.16
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 benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl 2-phenoxyprop-2-enoate
CID 134306076
biphenylene;bis(dibutyl hydrogen phosphate)
CID 87094154
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl 9-hydroxyfluorene-9-carboxylate;silver
CID 122424754
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496
benzyl acetate;butyl acetate
CID 158391193
dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101063941

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-fluoren-9-ylidenepropanedioate?
The IUPAC name of dibutyl 2-fluoren-9-ylidenepropanedioate (CID 140879625) is dibutyl 2-fluoren-9-ylidenepropanedioate.
What is the SMILES notation for dibutyl 2-fluoren-9-ylidenepropanedioate?
The canonical SMILES for dibutyl 2-fluoren-9-ylidenepropanedioate is CCCCOC(=O)C(C(=O)OCCCC)=C1c2ccccc2-c2ccccc21.
What is the InChIKey of dibutyl 2-fluoren-9-ylidenepropanedioate?
The InChIKey is RIEMBBQMZSFDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-3-5-15-27-23(25)22(24(26)28-16-6-4-2)21-19-13-9-7-11-17(19)18-12-8-10-14-20(18)21/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of dibutyl 2-fluoren-9-ylidenepropanedioate?
dibutyl 2-fluoren-9-ylidenepropanedioate has a molecular weight of 378.47 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-fluoren-9-ylidenepropanedioate is sourced from PubChem (CID 140879625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).