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

C20H27IO4 — CID 15634044

IUPACdiethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate
SMILESC=CCC#CCC(C/C=C(\I)CC(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H27IO4/c1-6-9-10-11-13-20(18(22)24-7-2,19(23)25-8-3)14-12-17(21)15-16(4)5/h6,12H,1,4,7-9,13-15H2,2-3,5H3/b17-12-
InChIKeyPQSQWBGFPRNLEU-ATVHPVEESA-N
MW458.34 g/mol
LogP4.74
Rot. Bonds10

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

diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate (PubChem CID 15634044) has the molecular formula C20H27IO4 and a molecular weight of 458.34 g/mol. Its IUPAC name is diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate
PubChem CID15634044
Molecular FormulaC20H27IO4
Molecular Weight458.34 g/mol
Exact Mass458.10
IUPAC Namediethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate
SMILESC=CCC#CCC(C/C=C(\I)CC(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H27IO4/c1-6-9-10-11-13-20(18(22)24-7-2,19(23)25-8-3)14-12-17(21)15-16(4)5/h6,12H,1,4,7-9,13-15H2,2-3,5H3/b17-12-
InChIKeyPQSQWBGFPRNLEU-ATVHPVEESA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.74
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-5-methylhexa-2,5-dienyl]propanedioate?
The IUPAC name of diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate (CID 15634044) is diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate?
The canonical SMILES for diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate is C=CCC#CCC(C/C=C(\I)CC(=C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate?
The InChIKey is PQSQWBGFPRNLEU-ATVHPVEESA-N. The full InChI is InChI=1S/C20H27IO4/c1-6-9-10-11-13-20(18(22)24-7-2,19(23)25-8-3)14-12-17(21)15-16(4)5/h6,12H,1,4,7-9,13-15H2,2-3,5H3/b17-12-.
What are the key properties of diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate?
diethyl 2-hex-5-en-2-ynyl-2-[(2Z)-3-iodo-5-methylhexa-2,5-dienyl]propanedioate has a molecular weight of 458.34 g/mol, XLogP of 4.74, 10 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-5-methylhexa-2,5-dienyl]propanedioate is sourced from PubChem (CID 15634044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).