bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate

C23H38O4 — CID 171777565

IUPACbis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCCCC(=C)CC)C(=O)OCCCC(=C)CC
InChIInChI=1S/C23H38O4/c1-7-15-23(16-8-2,21(24)26-17-11-13-19(5)9-3)22(25)27-18-12-14-20(6)10-4/h7H,1,5-6,8-18H2,2-4H3
InChIKeyOWUCRBRVSSZJDI-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.93
Rot. Bonds16

About bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate

bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate (PubChem CID 171777565) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate.

Molecular Properties

Compound Namebis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate
PubChem CID171777565
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namebis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCCCC(=C)CC)C(=O)OCCCC(=C)CC
InChIInChI=1S/C23H38O4/c1-7-15-23(16-8-2,21(24)26-17-11-13-19(5)9-3)22(25)27-18-12-14-20(6)10-4/h7H,1,5-6,8-18H2,2-4H3
InChIKeyOWUCRBRVSSZJDI-UHFFFAOYSA-N
XLogP5.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.93
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate?
The IUPAC name of bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate (CID 171777565) is bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate.
What is the SMILES notation for bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate?
The canonical SMILES for bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate is C=CCC(CCC)(C(=O)OCCCC(=C)CC)C(=O)OCCCC(=C)CC.
What is the InChIKey of bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate?
The InChIKey is OWUCRBRVSSZJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-7-15-23(16-8-2,21(24)26-17-11-13-19(5)9-3)22(25)27-18-12-14-20(6)10-4/h7H,1,5-6,8-18H2,2-4H3.
What are the key properties of bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate?
bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate has a molecular weight of 378.55 g/mol, XLogP of 5.93, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylidenehexyl) 2-prop-2-enyl-2-propylpropanedioate is sourced from PubChem (CID 171777565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).