diethyl 2-(2-hept-1-ynylphenyl)propanedioate

C20H26O4 — CID 11566127

IUPACdiethyl 2-(2-hept-1-ynylphenyl)propanedioate
SMILESCCCCCC#Cc1ccccc1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O4/c1-4-7-8-9-10-13-16-14-11-12-15-17(16)18(19(21)23-5-2)20(22)24-6-3/h11-12,14-15,18H,4-9H2,1-3H3
InChIKeyXHWJDANXBKSYAV-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.83
Rot. Bonds8

About diethyl 2-(2-hept-1-ynylphenyl)propanedioate

diethyl 2-(2-hept-1-ynylphenyl)propanedioate (PubChem CID 11566127) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is diethyl 2-(2-hept-1-ynylphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-hept-1-ynylphenyl)propanedioate
PubChem CID11566127
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Namediethyl 2-(2-hept-1-ynylphenyl)propanedioate
SMILESCCCCCC#Cc1ccccc1C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O4/c1-4-7-8-9-10-13-16-14-11-12-15-17(16)18(19(21)23-5-2)20(22)24-6-3/h11-12,14-15,18H,4-9H2,1-3H3
InChIKeyXHWJDANXBKSYAV-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.83
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': 'triple_bond', 'substructure': 'N/A'}

Analyze diethyl 2-(2-hept-1-ynylphenyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-hept-1-ynylphenyl)propanedioate?
The IUPAC name of diethyl 2-(2-hept-1-ynylphenyl)propanedioate (CID 11566127) is diethyl 2-(2-hept-1-ynylphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-hept-1-ynylphenyl)propanedioate?
The canonical SMILES for diethyl 2-(2-hept-1-ynylphenyl)propanedioate is CCCCCC#Cc1ccccc1C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-hept-1-ynylphenyl)propanedioate?
The InChIKey is XHWJDANXBKSYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-4-7-8-9-10-13-16-14-11-12-15-17(16)18(19(21)23-5-2)20(22)24-6-3/h11-12,14-15,18H,4-9H2,1-3H3.
What are the key properties of diethyl 2-(2-hept-1-ynylphenyl)propanedioate?
diethyl 2-(2-hept-1-ynylphenyl)propanedioate has a molecular weight of 330.42 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-hept-1-ynylphenyl)propanedioate is sourced from PubChem (CID 11566127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).