diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate

C18H27ClO4 — CID 102332553

IUPACdiethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate
SMILESCCCCC#CCC(C/C=C\CCl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H27ClO4/c1-4-7-8-9-10-13-18(14-11-12-15-19,16(20)22-5-2)17(21)23-6-3/h11-12H,4-8,13-15H2,1-3H3/b12-11-
InChIKeyCPZOCRHHPBKAEM-QXMHVHEDSA-N
MW342.86 g/mol
LogP3.87
Rot. Bonds10

About diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate

diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate (PubChem CID 102332553) has the molecular formula C18H27ClO4 and a molecular weight of 342.86 g/mol. Its IUPAC name is diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate
PubChem CID102332553
Molecular FormulaC18H27ClO4
Molecular Weight342.86 g/mol
Exact Mass342.16
IUPAC Namediethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate
SMILESCCCCC#CCC(C/C=C\CCl)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H27ClO4/c1-4-7-8-9-10-13-18(14-11-12-15-19,16(20)22-5-2)17(21)23-6-3/h11-12H,4-8,13-15H2,1-3H3/b12-11-
InChIKeyCPZOCRHHPBKAEM-QXMHVHEDSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-oct-2-ynyl-2-prop-2-enylpropanedioate
CID 11150980
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
diethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-prop-2-ynylpropanedioate
CID 101111971
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
diethyl 2-[(E)-3-methylhept-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198584
dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
CID 102377337
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
CID 10934406
Diethyl 2-hept-2-ynyl-2-prop-2-enylpropanedioate
CID 11695018
diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 23246569
Diethyl 2-(2-chloroethyl)-2-prop-2-enylpropanedioate
CID 10515654
diethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242
Diethyl 2-(3-methylbut-2-enyl)-2-prop-2-ynylpropanedioate
CID 11219327

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate (CID 102332553) is diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate is CCCCC#CCC(C/C=C\CCl)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate?
The InChIKey is CPZOCRHHPBKAEM-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H27ClO4/c1-4-7-8-9-10-13-18(14-11-12-15-19,16(20)22-5-2)17(21)23-6-3/h11-12H,4-8,13-15H2,1-3H3/b12-11-.
What are the key properties of diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate?
diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate has a molecular weight of 342.86 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate is sourced from PubChem (CID 102332553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).