diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate

C17H24O6 — CID 102185390

IUPACdiethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCCOC(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H24O6/c1-5-11-17(15(19)21-6-2,16(20)22-7-3)12-9-8-10-13-23-14(4)18/h5H,1,6-7,10-13H2,2-4H3
InChIKeyIYKYYAANRGLZED-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.02
Rot. Bonds9

About diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate

diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate (PubChem CID 102185390) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate
PubChem CID102185390
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Namediethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#CCCOC(C)=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H24O6/c1-5-11-17(15(19)21-6-2,16(20)22-7-3)12-9-8-10-13-23-14(4)18/h5H,1,6-7,10-13H2,2-4H3
InChIKeyIYKYYAANRGLZED-UHFFFAOYSA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
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': 'Aliphatic_long_chain', '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-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
ethyl 2-acetyl-6-methoxycarbonyloxy-2-prop-2-enylhex-4-ynoate
CID 101422254
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
diethyl 2-[(Z)-3-iodoprop-2-enyl]-2-(7-methyloct-7-en-2-ynyl)propanedioate
CID 134835578
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
diethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242
diethyl 2-[(Z)-4-chlorobut-2-enyl]-2-hept-2-ynylpropanedioate
CID 102332553
hex-3-ynyl acetate
CID 11622344
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride
CID 21204581

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate (CID 102185390) is diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate is C=CCC(CC#CCCOC(C)=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate?
The InChIKey is IYKYYAANRGLZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-5-11-17(15(19)21-6-2,16(20)22-7-3)12-9-8-10-13-23-14(4)18/h5H,1,6-7,10-13H2,2-4H3.
What are the key properties of diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate?
diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate has a molecular weight of 324.37 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-acetyloxypent-2-ynyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 102185390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).