dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate

C17H24O6 — CID 102042465

IUPACdimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CC(CCC)OC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O6/c1-6-9-14(23-13(3)18)10-8-12-17(11-7-2,15(19)21-4)16(20)22-5/h7,14H,2,6,9,11-12H2,1,3-5H3
InChIKeyJDWRQMHJKCHQNH-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.02
Rot. Bonds8

About dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate

dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate (PubChem CID 102042465) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate
PubChem CID102042465
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namedimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CC(CCC)OC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H24O6/c1-6-9-14(23-13(3)18)10-8-12-17(11-7-2,15(19)21-4)16(20)22-5/h7,14H,2,6,9,11-12H2,1,3-5H3
InChIKeyJDWRQMHJKCHQNH-UHFFFAOYSA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate (CID 102042465) is dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate is C=CCC(CC#CC(CCC)OC(C)=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate?
The InChIKey is JDWRQMHJKCHQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-6-9-14(23-13(3)18)10-8-12-17(11-7-2,15(19)21-4)16(20)22-5/h7,14H,2,6,9,11-12H2,1,3-5H3.
What are the key properties of dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate has a molecular weight of 324.37 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 102042465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).