diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate

C21H29IO4 — CID 15634042

IUPACdiethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate
SMILESC=CCC#CCC(C/C=C(\I)CCC(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H29IO4/c1-6-9-10-11-15-21(19(23)25-7-2,20(24)26-8-3)16-14-18(22)13-12-17(4)5/h6,14H,1,4,7-9,12-13,15-16H2,2-3,5H3/b18-14-
InChIKeyFXWGURKQFRONNH-JXAWBTAJSA-N
MW472.36 g/mol
LogP5.13
Rot. Bonds11

About diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate

diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate (PubChem CID 15634042) has the molecular formula C21H29IO4 and a molecular weight of 472.36 g/mol. Its IUPAC name is diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate
PubChem CID15634042
Molecular FormulaC21H29IO4
Molecular Weight472.36 g/mol
Exact Mass472.11
IUPAC Namediethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate
SMILESC=CCC#CCC(C/C=C(\I)CCC(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H29IO4/c1-6-9-10-11-15-21(19(23)25-7-2,20(24)26-8-3)16-14-18(22)13-12-17(4)5/h6,14H,1,4,7-9,12-13,15-16H2,2-3,5H3/b18-14-
InChIKeyFXWGURKQFRONNH-JXAWBTAJSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 55.13
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': '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-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate?
The IUPAC name of diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate (CID 15634042) is diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate?
The canonical SMILES for diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate is C=CCC#CCC(C/C=C(\I)CCC(=C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate?
The InChIKey is FXWGURKQFRONNH-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H29IO4/c1-6-9-10-11-15-21(19(23)25-7-2,20(24)26-8-3)16-14-18(22)13-12-17(4)5/h6,14H,1,4,7-9,12-13,15-16H2,2-3,5H3/b18-14-.
What are the key properties of diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate?
diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate has a molecular weight of 472.36 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-6-methylhepta-2,6-dienyl]propanedioate is sourced from PubChem (CID 15634042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).