dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate

C14H22O4 — CID 11149483

IUPACdimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
SMILESC=CCCC(CC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O4/c1-6-7-9-14(12(15)17-4,13(16)18-5)10-8-11(2)3/h6,8H,1,7,9-10H2,2-5H3
InChIKeyGLPPWVWIUHVFDC-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds7

About dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate

dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate (PubChem CID 11149483) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
PubChem CID11149483
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
SMILESC=CCCC(CC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O4/c1-6-7-9-14(12(15)17-4,13(16)18-5)10-8-11(2)3/h6,8H,1,7,9-10H2,2-5H3
InChIKeyGLPPWVWIUHVFDC-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate?
The IUPAC name of dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate (CID 11149483) is dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate?
The canonical SMILES for dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate is C=CCCC(CC=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate?
The InChIKey is GLPPWVWIUHVFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-7-9-14(12(15)17-4,13(16)18-5)10-8-11(2)3/h6,8H,1,7,9-10H2,2-5H3.
What are the key properties of dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate?
dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate is sourced from PubChem (CID 11149483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).