methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate

C14H24O4 — CID 134932020

IUPACmethyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate
SMILESCOC(=O)/C=C1\OC(C(C)(C)C)OC1C(C)(C)C
InChIInChI=1S/C14H24O4/c1-13(2,3)11-9(8-10(15)16-7)17-12(18-11)14(4,5)6/h8,11-12H,1-7H3/b9-8-
InChIKeyPEFFFEZCUJABGB-HJWRWDBZSA-N
MW256.34 g/mol
LogP2.88
Rot. Bonds1

About methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate

methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate (PubChem CID 134932020) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate
PubChem CID134932020
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namemethyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate
SMILESCOC(=O)/C=C1\OC(C(C)(C)C)OC1C(C)(C)C
InChIInChI=1S/C14H24O4/c1-13(2,3)11-9(8-10(15)16-7)17-12(18-11)14(4,5)6/h8,11-12H,1-7H3/b9-8-
InChIKeyPEFFFEZCUJABGB-HJWRWDBZSA-N
XLogP2.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-(2,5-dipropyl-1,3-dioxolan-4-ylidene)acetate
CID 101153857
methyl (2Z)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate
CID 101153860
methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
CID 101153861
(2S)-2-(2,2-dimethoxyethyl)-3-methoxy-2H-furan-5-one
CID 15263495
(2R)-2-tert-butyl-3-prop-2-enoxy-2H-furan-5-one
CID 10375432
(2S)-2-tert-butyl-3-prop-2-enoxy-2H-furan-5-one
CID 10397783
[(2E)-2-(5-methyl-1,3-dioxolan-4-ylidene)ethyl] 2,2-dimethylpropanoate
CID 141356899
[(2E)-2-(5-methyl-2-oxo-1,3-dioxolan-4-ylidene)ethyl] 2,2-dimethylpropanoate
CID 141464262
methyl (2Z)-2-[(2R,5R)-2,5-dipropyl-1,3-dioxolan-4-ylidene]acetate
CID 11310732
methyl (2E)-2-[(2R,5R)-2,5-dipropyl-1,3-dioxolan-4-ylidene]acetate
CID 11345205
ethyl (2E)-2-[(5S)-5-propan-2-yl-1,3-dioxolan-4-ylidene]acetate
CID 12037490
ethyl (2E)-2-[(5S)-5-(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
CID 12037491

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate (CID 134932020) is methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate is COC(=O)/C=C1\OC(C(C)(C)C)OC1C(C)(C)C.
What is the InChIKey of methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate?
The InChIKey is PEFFFEZCUJABGB-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H24O4/c1-13(2,3)11-9(8-10(15)16-7)17-12(18-11)14(4,5)6/h8,11-12H,1-7H3/b9-8-.
What are the key properties of methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate?
methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate has a molecular weight of 256.34 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(2,5-ditert-butyl-1,3-dioxolan-4-ylidene)acetate is sourced from PubChem (CID 134932020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).