(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate

C17H20O6 — CID 91695344

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OCC2COC(C)(C)O2)cc1
InChIInChI=1S/C17H20O6/c1-11(2)15(18)22-13-7-5-12(6-8-13)16(19)20-9-14-10-21-17(3,4)23-14/h5-8,14H,1,9-10H2,2-4H3
InChIKeyJGDLTHHSPIFTJC-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.48
Rot. Bonds5

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 91695344) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate
PubChem CID91695344
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccc(C(=O)OCC2COC(C)(C)O2)cc1
InChIInChI=1S/C17H20O6/c1-11(2)15(18)22-13-7-5-12(6-8-13)16(19)20-9-14-10-21-17(3,4)23-14/h5-8,14H,1,9-10H2,2-4H3
InChIKeyJGDLTHHSPIFTJC-UHFFFAOYSA-N
XLogP2.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
[6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate
CID 140908407
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-(4-hydroxyphenyl)methanone
CID 90480248
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate
CID 166246631
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid
CID 58372354
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxybenzenecarboximidamide
CID 123686862
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 140869849
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 129387400

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate (CID 91695344) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1ccc(C(=O)OCC2COC(C)(C)O2)cc1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is JGDLTHHSPIFTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-11(2)15(18)22-13-7-5-12(6-8-13)16(19)20-9-14-10-21-17(3,4)23-14/h5-8,14H,1,9-10H2,2-4H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 320.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 91695344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).