bis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate

C23H38O4 — CID 171777604

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

About bis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate

bis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate (PubChem CID 171777604) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is bis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate.

Molecular Properties

Compound Namebis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate
PubChem CID171777604
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namebis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCCCCC(=C)C)C(=O)OCCCCC(=C)C
InChIInChI=1S/C23H38O4/c1-7-15-23(16-8-2,21(24)26-17-11-9-13-19(3)4)22(25)27-18-12-10-14-20(5)6/h7H,1,3,5,8-18H2,2,4,6H3
InChIKeyVALUBLCZVURBJT-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(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The IUPAC name of bis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate (CID 171777604) is bis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate.
What is the SMILES notation for bis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The canonical SMILES for bis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate is C=CCC(CCC)(C(=O)OCCCCC(=C)C)C(=O)OCCCCC(=C)C.
What is the InChIKey of bis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The InChIKey is VALUBLCZVURBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-7-15-23(16-8-2,21(24)26-17-11-9-13-19(3)4)22(25)27-18-12-10-14-20(5)6/h7H,1,3,5,8-18H2,2,4,6H3.
What are the key properties of bis(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate?
bis(5-methylhex-5-enyl) 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(5-methylhex-5-enyl) 2-prop-2-enyl-2-propylpropanedioate is sourced from PubChem (CID 171777604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).