diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate

C17H26O4 — CID 164668648

IUPACdiethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate
SMILESC#CCCCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26O4/c1-6-9-10-12-17(13-11-14(4)5,15(18)20-7-2)16(19)21-8-3/h1,11H,7-10,12-13H2,2-5H3
InChIKeyQPAGPGSPRZPVCH-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.26
Rot. Bonds9

About diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate

diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate (PubChem CID 164668648) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate
PubChem CID164668648
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namediethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate
SMILESC#CCCCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26O4/c1-6-9-10-12-17(13-11-14(4)5,15(18)20-7-2)16(19)21-8-3/h1,11H,7-10,12-13H2,2-5H3
InChIKeyQPAGPGSPRZPVCH-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.26
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-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate?
The IUPAC name of diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate (CID 164668648) is diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate.
What is the SMILES notation for diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate?
The canonical SMILES for diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate is C#CCCCC(CC=C(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate?
The InChIKey is QPAGPGSPRZPVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-9-10-12-17(13-11-14(4)5,15(18)20-7-2)16(19)21-8-3/h1,11H,7-10,12-13H2,2-5H3.
What are the key properties of diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate?
diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate has a molecular weight of 294.39 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbut-2-enyl)-2-pent-4-ynylpropanedioate is sourced from PubChem (CID 164668648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).