diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate

C17H24O4 — CID 11197111

IUPACdiethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate
SMILESC=CC#CCC(CCCC=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-5-9-11-13-17(14-12-10-6-2,15(18)20-7-3)16(19)21-8-4/h5-6H,1-2,7-9,11,13-14H2,3-4H3
InChIKeyMMJWRPJHINKEKK-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds9

About diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate

diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate (PubChem CID 11197111) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate
PubChem CID11197111
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate
SMILESC=CC#CCC(CCCC=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-5-9-11-13-17(14-12-10-6-2,15(18)20-7-3)16(19)21-8-4/h5-6H,1-2,7-9,11,13-14H2,3-4H3
InChIKeyMMJWRPJHINKEKK-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate?
The IUPAC name of diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate (CID 11197111) is diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate is C=CC#CCC(CCCC=C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate?
The InChIKey is MMJWRPJHINKEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-9-11-13-17(14-12-10-6-2,15(18)20-7-3)16(19)21-8-4/h5-6H,1-2,7-9,11,13-14H2,3-4H3.
What are the key properties of diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate?
diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pent-4-enyl-2-pent-4-en-2-ynylpropanedioate is sourced from PubChem (CID 11197111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).