bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate

C22H28O6 — CID 87075997

IUPACbis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate
SMILESCCCC1CCC=C1C(=O)OC(=O)/C=C\C(=O)OC(=O)C1=CCCC1CCC
InChIInChI=1S/C22H28O6/c1-3-7-15-9-5-11-17(15)21(25)27-19(23)13-14-20(24)28-22(26)18-12-6-10-16(18)8-4-2/h11-16H,3-10H2,1-2H3/b14-13-
InChIKeyFONNVSAVNAHRJO-YPKPFQOOSA-N
MW388.46 g/mol
LogP3.96
Rot. Bonds8

About bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate

bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate (PubChem CID 87075997) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate
PubChem CID87075997
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Namebis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate
SMILESCCCC1CCC=C1C(=O)OC(=O)/C=C\C(=O)OC(=O)C1=CCCC1CCC
InChIInChI=1S/C22H28O6/c1-3-7-15-9-5-11-17(15)21(25)27-19(23)13-14-20(24)28-22(26)18-12-6-10-16(18)8-4-2/h11-16H,3-10H2,1-2H3/b14-13-
InChIKeyFONNVSAVNAHRJO-YPKPFQOOSA-N
XLogP3.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate?
The IUPAC name of bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate (CID 87075997) is bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate is CCCC1CCC=C1C(=O)OC(=O)/C=C\C(=O)OC(=O)C1=CCCC1CCC.
What is the InChIKey of bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate?
The InChIKey is FONNVSAVNAHRJO-YPKPFQOOSA-N. The full InChI is InChI=1S/C22H28O6/c1-3-7-15-9-5-11-17(15)21(25)27-19(23)13-14-20(24)28-22(26)18-12-6-10-16(18)8-4-2/h11-16H,3-10H2,1-2H3/b14-13-.
What are the key properties of bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate?
bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate has a molecular weight of 388.46 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-propylcyclopentene-1-carbonyl) (Z)-but-2-enedioate is sourced from PubChem (CID 87075997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).