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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Related Compounds

dimethyl 2-[(2E,6E)-8-hydroxy-3,7-dimethylundeca-2,6,10-trienyl]-2-(4-methylpent-3-enyl)propanedioate
CID 122233939
dimethyl 2-[(E)-pent-2-enyl]-2-pent-4-enylpropanedioate
CID 132916406
dimethyl 2-[(E,4R)-4-acetyloxy-4-[tert-butyl(dimethyl)silyl]but-2-enyl]-2-but-3-enylpropanedioate
CID 102076883
methyl 2,2,5-trimethylhex-4-enoate
CID 550269
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate
CID 101347390
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl (Z)-2-methyl-6-(4-methylpent-4-enoyl)-6-prop-2-enylhept-2-enedioate
CID 53306667
dimethyl 2-[(2E,6E)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylundeca-2,6,10-trienyl]-2-[(E)-4-methylhex-3-enyl]propanedioate
CID 122233931
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
methyl 2-ethenyl-2-ethyl-7-methyloct-6-enoate
CID 89487800
dimethyl 2-but-3-enyl-2-[(1-methylindol-2-yl)methyl]propanedioate
CID 101402235

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).