bis(2-methylidenehexanoyl) 2-butylpropanedioate

C21H32O6 — CID 57104561

IUPACbis(2-methylidenehexanoyl) 2-butylpropanedioate
SMILESC=C(CCCC)C(=O)OC(=O)C(CCCC)C(=O)OC(=O)C(=C)CCCC
InChIInChI=1S/C21H32O6/c1-6-9-12-15(4)18(22)26-20(24)17(14-11-8-3)21(25)27-19(23)16(5)13-10-7-2/h17H,4-14H2,1-3H3
InChIKeyCDCOGMIVDWRKPB-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.43
Rot. Bonds13

About bis(2-methylidenehexanoyl) 2-butylpropanedioate

bis(2-methylidenehexanoyl) 2-butylpropanedioate (PubChem CID 57104561) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is bis(2-methylidenehexanoyl) 2-butylpropanedioate.

Molecular Properties

Compound Namebis(2-methylidenehexanoyl) 2-butylpropanedioate
PubChem CID57104561
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Namebis(2-methylidenehexanoyl) 2-butylpropanedioate
SMILESC=C(CCCC)C(=O)OC(=O)C(CCCC)C(=O)OC(=O)C(=C)CCCC
InChIInChI=1S/C21H32O6/c1-6-9-12-15(4)18(22)26-20(24)17(14-11-8-3)21(25)27-19(23)16(5)13-10-7-2/h17H,4-14H2,1-3H3
InChIKeyCDCOGMIVDWRKPB-UHFFFAOYSA-N
XLogP4.43
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.43
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(2-methylidenehexanoyl) 2-butylpropanedioate?
The IUPAC name of bis(2-methylidenehexanoyl) 2-butylpropanedioate (CID 57104561) is bis(2-methylidenehexanoyl) 2-butylpropanedioate.
What is the SMILES notation for bis(2-methylidenehexanoyl) 2-butylpropanedioate?
The canonical SMILES for bis(2-methylidenehexanoyl) 2-butylpropanedioate is C=C(CCCC)C(=O)OC(=O)C(CCCC)C(=O)OC(=O)C(=C)CCCC.
What is the InChIKey of bis(2-methylidenehexanoyl) 2-butylpropanedioate?
The InChIKey is CDCOGMIVDWRKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-6-9-12-15(4)18(22)26-20(24)17(14-11-8-3)21(25)27-19(23)16(5)13-10-7-2/h17H,4-14H2,1-3H3.
What are the key properties of bis(2-methylidenehexanoyl) 2-butylpropanedioate?
bis(2-methylidenehexanoyl) 2-butylpropanedioate has a molecular weight of 380.48 g/mol, XLogP of 4.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylidenehexanoyl) 2-butylpropanedioate is sourced from PubChem (CID 57104561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).