diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate

C18H27IO4 — CID 14789238

IUPACdiethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate
SMILESCC#CCC(C/C=C(\I)CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H27IO4/c1-5-9-11-15(19)12-14-18(13-10-6-2,16(20)22-7-3)17(21)23-8-4/h12H,5,7-9,11,13-14H2,1-4H3/b15-12-
InChIKeyHXHZFDOMDPSRAJ-QINSGFPZSA-N
MW434.31 g/mol
LogP4.41
Rot. Bonds10

About diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate

diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate (PubChem CID 14789238) has the molecular formula C18H27IO4 and a molecular weight of 434.31 g/mol. Its IUPAC name is diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate
PubChem CID14789238
Molecular FormulaC18H27IO4
Molecular Weight434.31 g/mol
Exact Mass434.10
IUPAC Namediethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate
SMILESCC#CCC(C/C=C(\I)CCCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H27IO4/c1-5-9-11-15(19)12-14-18(13-10-6-2,16(20)22-7-3)17(21)23-8-4/h12H,5,7-9,11,13-14H2,1-4H3/b15-12-
InChIKeyHXHZFDOMDPSRAJ-QINSGFPZSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]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-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate?
The IUPAC name of diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate (CID 14789238) is diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate is CC#CCC(C/C=C(\I)CCCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate?
The InChIKey is HXHZFDOMDPSRAJ-QINSGFPZSA-N. The full InChI is InChI=1S/C18H27IO4/c1-5-9-11-15(19)12-14-18(13-10-6-2,16(20)22-7-3)17(21)23-8-4/h12H,5,7-9,11,13-14H2,1-4H3/b15-12-.
What are the key properties of diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate?
diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate has a molecular weight of 434.31 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-2-ynyl-2-[(Z)-3-iodohept-2-enyl]propanedioate is sourced from PubChem (CID 14789238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).