diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate

C14H24O4 — CID 5385624

IUPACdiethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate
SMILESCCCC/C=C/C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-5-8-9-10-11-14(4,12(15)17-6-2)13(16)18-7-3/h10-11H,5-9H2,1-4H3/b11-10+
InChIKeyMHSXVMZCUSKMBG-ZHACJKMWSA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds8

About diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate

diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate (PubChem CID 5385624) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate
PubChem CID5385624
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namediethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate
SMILESCCCC/C=C/C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-5-8-9-10-11-14(4,12(15)17-6-2)13(16)18-7-3/h10-11H,5-9H2,1-4H3/b11-10+
InChIKeyMHSXVMZCUSKMBG-ZHACJKMWSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate (CID 5385624) is diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate is CCCC/C=C/C(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate?
The InChIKey is MHSXVMZCUSKMBG-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-8-9-10-11-14(4,12(15)17-6-2)13(16)18-7-3/h10-11H,5-9H2,1-4H3/b11-10+.
What are the key properties of diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate?
diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-hex-1-enyl]-2-methylpropanedioate is sourced from PubChem (CID 5385624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).