dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate

C16H24O4 — CID 11659176

IUPACdimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C(=C)C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O4/c1-7-10-16(14(17)19-5,15(18)20-6)11-8-9-13(4)12(2)3/h7-9,12H,1,4,10-11H2,2-3,5-6H3/b9-8+
InChIKeyZXZAZDTUCMMCMM-CMDGGOBGSA-N
MW280.36 g/mol
LogP3.05
Rot. Bonds8

About dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate

dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate (PubChem CID 11659176) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate
PubChem CID11659176
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namedimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=C/C(=C)C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H24O4/c1-7-10-16(14(17)19-5,15(18)20-6)11-8-9-13(4)12(2)3/h7-9,12H,1,4,10-11H2,2-3,5-6H3/b9-8+
InChIKeyZXZAZDTUCMMCMM-CMDGGOBGSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.05
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-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate (CID 11659176) is dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=C/C(=C)C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate?
The InChIKey is ZXZAZDTUCMMCMM-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H24O4/c1-7-10-16(14(17)19-5,15(18)20-6)11-8-9-13(4)12(2)3/h7-9,12H,1,4,10-11H2,2-3,5-6H3/b9-8+.
What are the key properties of dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate has a molecular weight of 280.36 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11659176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).