dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate

C13H22O4 — CID 134892500

IUPACdimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate
SMILESC/C=C/CCC(C(=O)OC)(C(=O)OC)C(C)C
InChIInChI=1S/C13H22O4/c1-6-7-8-9-13(10(2)3,11(14)16-4)12(15)17-5/h6-7,10H,8-9H2,1-5H3/b7-6+
InChIKeyISCCBVKQZJMIPU-VOTSOKGWSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds6

About dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate

dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate (PubChem CID 134892500) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate
PubChem CID134892500
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate
SMILESC/C=C/CCC(C(=O)OC)(C(=O)OC)C(C)C
InChIInChI=1S/C13H22O4/c1-6-7-8-9-13(10(2)3,11(14)16-4)12(15)17-5/h6-7,10H,8-9H2,1-5H3/b7-6+
InChIKeyISCCBVKQZJMIPU-VOTSOKGWSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
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-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate (CID 134892500) is dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate is C/C=C/CCC(C(=O)OC)(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate?
The InChIKey is ISCCBVKQZJMIPU-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-8-9-13(10(2)3,11(14)16-4)12(15)17-5/h6-7,10H,8-9H2,1-5H3/b7-6+.
What are the key properties of dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate?
dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate is sourced from PubChem (CID 134892500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).