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

C17H26O4 — CID 171777520

IUPACbis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCC(=C)C)C(=O)OCC(=C)C
InChIInChI=1S/C17H26O4/c1-7-9-17(10-8-2,15(18)20-11-13(3)4)16(19)21-12-14(5)6/h7H,1,3,5,8-12H2,2,4,6H3
InChIKeyUABSFDJGYXCGTI-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.59
Rot. Bonds10

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

bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate (PubChem CID 171777520) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate.

Molecular Properties

Compound Namebis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate
PubChem CID171777520
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namebis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCC(=C)C)C(=O)OCC(=C)C
InChIInChI=1S/C17H26O4/c1-7-9-17(10-8-2,15(18)20-11-13(3)4)16(19)21-12-14(5)6/h7H,1,3,5,8-12H2,2,4,6H3
InChIKeyUABSFDJGYXCGTI-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.59
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'}

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Related Compounds

Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
Diethyl (but-3-en-1-yl)(propargyl)malonate
CID 10777193
diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
diethyl 3-[(E)-pent-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 101198583
Diethyl ethyl(2-methylprop-2-en-1-yl)propanedioate
CID 239611
Diethyl bis(2-methylprop-2-en-1-yl)propanedioate
CID 240537
Diethyl 2-allyl-2-(2-methylallyl)malonate
CID 251069
Diethyl cyclohex-3-ene-1,1-dicarboxylate
CID 283136
Diethyl allyl(3-methyl-3-butenyl)malonate
CID 10516051
Diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate
CID 11414136
Diethyl (2-methylpent-4-en-2-yl)propanedioate
CID 13119652

Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The IUPAC name of bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate (CID 171777520) is bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate.
What is the SMILES notation for bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The canonical SMILES for bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate is C=CCC(CCC)(C(=O)OCC(=C)C)C(=O)OCC(=C)C.
What is the InChIKey of bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate?
The InChIKey is UABSFDJGYXCGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-7-9-17(10-8-2,15(18)20-11-13(3)4)16(19)21-12-14(5)6/h7H,1,3,5,8-12H2,2,4,6H3.
What are the key properties of bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate?
bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate has a molecular weight of 294.39 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate is sourced from PubChem (CID 171777520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).