bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate

C19H30O4 — CID 171777539

IUPACbis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCC(=C)CC)C(=O)OCC(=C)CC
InChIInChI=1S/C19H30O4/c1-7-11-19(12-8-2,17(20)22-13-15(5)9-3)18(21)23-14-16(6)10-4/h7H,1,5-6,8-14H2,2-4H3
InChIKeyIHGLOQYDTMTDAL-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.37
Rot. Bonds12

About bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate

bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate (PubChem CID 171777539) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate.

Molecular Properties

Compound Namebis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate
PubChem CID171777539
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namebis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCC(=C)CC)C(=O)OCC(=C)CC
InChIInChI=1S/C19H30O4/c1-7-11-19(12-8-2,17(20)22-13-15(5)9-3)18(21)23-14-16(6)10-4/h7H,1,5-6,8-14H2,2-4H3
InChIKeyIHGLOQYDTMTDAL-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate?
The IUPAC name of bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate (CID 171777539) is bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate.
What is the SMILES notation for bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate?
The canonical SMILES for bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate is C=CCC(CCC)(C(=O)OCC(=C)CC)C(=O)OCC(=C)CC.
What is the InChIKey of bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate?
The InChIKey is IHGLOQYDTMTDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-7-11-19(12-8-2,17(20)22-13-15(5)9-3)18(21)23-14-16(6)10-4/h7H,1,5-6,8-14H2,2-4H3.
What are the key properties of bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate?
bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate has a molecular weight of 322.45 g/mol, XLogP of 4.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate is sourced from PubChem (CID 171777539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).