bis(but-3-enyl) 2-methylpropanedioate

C12H18O4 — CID 90481204

IUPACbis(but-3-enyl) 2-methylpropanedioate
SMILESC=CCCOC(=O)C(C)C(=O)OCCC=C
InChIInChI=1S/C12H18O4/c1-4-6-8-15-11(13)10(3)12(14)16-9-7-5-2/h4-5,10H,1-2,6-9H2,3H3
InChIKeyDLEJCSAQBKUQOM-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.86
Rot. Bonds8

About bis(but-3-enyl) 2-methylpropanedioate

bis(but-3-enyl) 2-methylpropanedioate (PubChem CID 90481204) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is bis(but-3-enyl) 2-methylpropanedioate.

Molecular Properties

Compound Namebis(but-3-enyl) 2-methylpropanedioate
PubChem CID90481204
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebis(but-3-enyl) 2-methylpropanedioate
SMILESC=CCCOC(=O)C(C)C(=O)OCCC=C
InChIInChI=1S/C12H18O4/c1-4-6-8-15-11(13)10(3)12(14)16-9-7-5-2/h4-5,10H,1-2,6-9H2,3H3
InChIKeyDLEJCSAQBKUQOM-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.86
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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Related Compounds

3-but-3-enoxy-2-methyl-3-oxopropanoic acid
CID 130296980
hex-5-enyl 2-methyl-3-oxobutanoate
CID 102590101
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
2-but-3-enoxypropanoic acid
CID 43128770
oct-7-enyl 2-methylpropanoate
CID 87633860
2-(but-3-enoxycarbonylamino)acetic acid;2-methylpropane
CID 143807021
2-methylpropyl pent-4-enyl carbonate
CID 91694409
but-3-enyl 2-hydroxy-2-methylpropanoate
CID 18413295
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898583
but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate
CID 12629675
ethyl N-but-3-enoxycarbonylcarbamate
CID 15307637

Frequently Asked Questions

What is the IUPAC name of bis(but-3-enyl) 2-methylpropanedioate?
The IUPAC name of bis(but-3-enyl) 2-methylpropanedioate (CID 90481204) is bis(but-3-enyl) 2-methylpropanedioate.
What is the SMILES notation for bis(but-3-enyl) 2-methylpropanedioate?
The canonical SMILES for bis(but-3-enyl) 2-methylpropanedioate is C=CCCOC(=O)C(C)C(=O)OCCC=C.
What is the InChIKey of bis(but-3-enyl) 2-methylpropanedioate?
The InChIKey is DLEJCSAQBKUQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-6-8-15-11(13)10(3)12(14)16-9-7-5-2/h4-5,10H,1-2,6-9H2,3H3.
What are the key properties of bis(but-3-enyl) 2-methylpropanedioate?
bis(but-3-enyl) 2-methylpropanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-enyl) 2-methylpropanedioate is sourced from PubChem (CID 90481204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).