dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate

C23H33IO4 — CID 134887087

IUPACdimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate
SMILESCCCCC#CCC/C(I)=C/CC(CC#CCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H33IO4/c1-5-7-9-11-12-14-16-20(24)17-19-23(21(25)27-3,22(26)28-4)18-15-13-10-8-6-2/h17H,5-10,14,16,18-19H2,1-4H3/b20-17-
InChIKeyCBHVSFOQEKZURJ-JZJYNLBNSA-N
MW500.42 g/mol
LogP5.59
Rot. Bonds11

About dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate

dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate (PubChem CID 134887087) has the molecular formula C23H33IO4 and a molecular weight of 500.42 g/mol. Its IUPAC name is dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate
PubChem CID134887087
Molecular FormulaC23H33IO4
Molecular Weight500.42 g/mol
Exact Mass500.14
IUPAC Namedimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate
SMILESCCCCC#CCC/C(I)=C/CC(CC#CCCCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C23H33IO4/c1-5-7-9-11-12-14-16-20(24)17-19-23(21(25)27-3,22(26)28-4)18-15-13-10-8-6-2/h17H,5-10,14,16,18-19H2,1-4H3/b20-17-
InChIKeyCBHVSFOQEKZURJ-JZJYNLBNSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.59
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate
CID 102332553
dimethyl 2-(5,5-dimethylhexa-2,3-dienyl)-2-(7-oxohept-2-ynyl)propanedioate
CID 102112610
diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate
CID 134835578
dimethyl 2-buta-1,2-dienyl-2-oct-2-ynylpropanedioate
CID 102202897
dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate
CID 11161087
trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
CID 101012124
methyl 2,2-diethyl-3-oxohexanoate
CID 79554520
tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate
CID 139257440
methyl 2-oxononadec-10-ynoate
CID 10639602
dimethyl 2-deca-2,3-dienyl-2-prop-2-ynylpropanedioate
CID 101219652
dimethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
CID 14271069
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate?
The IUPAC name of dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate (CID 134887087) is dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate is CCCCC#CCC/C(I)=C/CC(CC#CCCCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate?
The InChIKey is CBHVSFOQEKZURJ-JZJYNLBNSA-N. The full InChI is InChI=1S/C23H33IO4/c1-5-7-9-11-12-14-16-20(24)17-19-23(21(25)27-3,22(26)28-4)18-15-13-10-8-6-2/h17H,5-10,14,16,18-19H2,1-4H3/b20-17-.
What are the key properties of dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate?
dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate has a molecular weight of 500.42 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hept-2-ynyl-2-[(Z)-3-iodoundec-2-en-6-ynyl]propanedioate is sourced from PubChem (CID 134887087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).