diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate

C25H33IO4 — CID 15634043

IUPACdiethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate
SMILESC=CCC#CCC/C(I)=C/CC(CC#CCCC(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H33IO4/c1-6-9-10-11-14-17-22(26)18-20-25(23(27)29-7-2,24(28)30-8-3)19-15-12-13-16-21(4)5/h6,18H,1,4,7-9,13-14,16-17,19-20H2,2-3,5H3/b22-18-
InChIKeyWVVZWNIGMNJESN-PYCFMQQDSA-N
MW524.44 g/mol
LogP5.92
Rot. Bonds12

About diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate

diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate (PubChem CID 15634043) has the molecular formula C25H33IO4 and a molecular weight of 524.44 g/mol. Its IUPAC name is diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate
PubChem CID15634043
Molecular FormulaC25H33IO4
Molecular Weight524.44 g/mol
Exact Mass524.14
IUPAC Namediethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate
SMILESC=CCC#CCC/C(I)=C/CC(CC#CCCC(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H33IO4/c1-6-9-10-11-14-17-22(26)18-20-25(23(27)29-7-2,24(28)30-8-3)19-15-12-13-16-21(4)5/h6,18H,1,4,7-9,13-14,16-17,19-20H2,2-3,5H3/b22-18-
InChIKeyWVVZWNIGMNJESN-PYCFMQQDSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 55.92
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-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate?
The IUPAC name of diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate (CID 15634043) is diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate.
What is the SMILES notation for diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate?
The canonical SMILES for diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate is C=CCC#CCC/C(I)=C/CC(CC#CCCC(=C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate?
The InChIKey is WVVZWNIGMNJESN-PYCFMQQDSA-N. The full InChI is InChI=1S/C25H33IO4/c1-6-9-10-11-14-17-22(26)18-20-25(23(27)29-7-2,24(28)30-8-3)19-15-12-13-16-21(4)5/h6,18H,1,4,7-9,13-14,16-17,19-20H2,2-3,5H3/b22-18-.
What are the key properties of diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate?
diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate has a molecular weight of 524.44 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2Z)-3-iododeca-2,9-dien-6-ynyl]-2-(6-methylhept-6-en-2-ynyl)propanedioate is sourced from PubChem (CID 15634043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).