[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate

C17H16O6 — CID 168599708

IUPAC[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
SMILESCC1(C)OC(=O)C(=Cc2cccc(OC(=O)C3CC3)c2)C(=O)O1
InChIInChI=1S/C17H16O6/c1-17(2)22-15(19)13(16(20)23-17)9-10-4-3-5-12(8-10)21-14(18)11-6-7-11/h3-5,8-9,11H,6-7H2,1-2H3
InChIKeyPQESBBMKBSVDMF-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.22
Rot. Bonds3

About [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate

[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate (PubChem CID 168599708) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
PubChem CID168599708
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
SMILESCC1(C)OC(=O)C(=Cc2cccc(OC(=O)C3CC3)c2)C(=O)O1
InChIInChI=1S/C17H16O6/c1-17(2)22-15(19)13(16(20)23-17)9-10-4-3-5-12(8-10)21-14(18)11-6-7-11/h3-5,8-9,11H,6-7H2,1-2H3
InChIKeyPQESBBMKBSVDMF-UHFFFAOYSA-N
XLogP2.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599704
2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
ethyl 4-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]butanoate
CID 168599498
(3-aminophenyl) cyclopropanecarboxylate
CID 175156666
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate
CID 3629356
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzamide
CID 168599152
2,2-dimethyl-5-[(3-pyrazin-2-yloxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598826
5-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599652
(2,6-difluorophenyl) cyclopropanecarboxylate
CID 175366528
5-[[3-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598093
[3-[(diaminomethylidenehydrazinylidene)methyl]phenyl] cyclohexanecarboxylate
CID 168592350

Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate (CID 168599708) is [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate is CC1(C)OC(=O)C(=Cc2cccc(OC(=O)C3CC3)c2)C(=O)O1.
What is the InChIKey of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate?
The InChIKey is PQESBBMKBSVDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-17(2)22-15(19)13(16(20)23-17)9-10-4-3-5-12(8-10)21-14(18)11-6-7-11/h3-5,8-9,11H,6-7H2,1-2H3.
What are the key properties of [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate?
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate has a molecular weight of 316.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 168599708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).