dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate

C14H20O4 — CID 11414081

IUPACdimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C(=C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O4/c1-6-9-14(12(15)17-4,13(16)18-5)10-7-8-11(2)3/h6-8H,1-2,9-10H2,3-5H3/b8-7+
InChIKeyWDSSNUJROCSGMR-BQYQJAHWSA-N
MW252.31 g/mol
LogP2.42
Rot. Bonds7

About dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate (PubChem CID 11414081) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate
PubChem CID11414081
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namedimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C(=C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O4/c1-6-9-14(12(15)17-4,13(16)18-5)10-7-8-11(2)3/h6-8H,1-2,9-10H2,3-5H3/b8-7+
InChIKeyWDSSNUJROCSGMR-BQYQJAHWSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.42
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate (CID 11414081) is dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/C(=C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate?
The InChIKey is WDSSNUJROCSGMR-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20O4/c1-6-9-14(12(15)17-4,13(16)18-5)10-7-8-11(2)3/h6-8H,1-2,9-10H2,3-5H3/b8-7+.
What are the key properties of dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate has a molecular weight of 252.31 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11414081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).