ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate

C13H16O4 — CID 166447959

IUPACethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate
SMILESCCOC(=O)C1C=CC2=C(C=C1)OC(C)(C)O2
InChIInChI=1S/C13H16O4/c1-4-15-12(14)9-5-7-10-11(8-6-9)17-13(2,3)16-10/h5-9H,4H2,1-3H3
InChIKeyVFGJILZBZFHTFT-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.29
Rot. Bonds2

About ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate

ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate (PubChem CID 166447959) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate
PubChem CID166447959
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate
SMILESCCOC(=O)C1C=CC2=C(C=C1)OC(C)(C)O2
InChIInChI=1S/C13H16O4/c1-4-15-12(14)9-5-7-10-11(8-6-9)17-13(2,3)16-10/h5-9H,4H2,1-3H3
InChIKeyVFGJILZBZFHTFT-UHFFFAOYSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate
CID 11171802
ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate
CID 14940746
Methyl 3-(5-methoxy-2,5-dihydro-2-furylidene)propionate
CID 23266343
4-(2,2-Dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate
CID 67653771
Ethyl 3,3-di(cyclopenta-1,3-dien-1-yloxy)-2-methylprop-2-enoate
CID 140736790
(1-acetyloxy-2-methylpropyl) (2E,3E)-2-ethylidene-4-methoxyhexa-3,5-dienoate
CID 144113102
Tert-butyl 2-(diethoxymethylidene)pent-3-enoate
CID 174740333
2,4,6-Cycloheptatriene-1-carboxylic acid, 4-methoxy-, ethyl ester
CID 12188845
methyl (3E)-3-(2-methoxy-2H-furan-5-ylidene)propanoate
CID 13149552
(8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one
CID 101126312
11-Methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one
CID 101142904
4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde
CID 143210599

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate (CID 166447959) is ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate is CCOC(=O)C1C=CC2=C(C=C1)OC(C)(C)O2.
What is the InChIKey of ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate?
The InChIKey is VFGJILZBZFHTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-15-12(14)9-5-7-10-11(8-6-9)17-13(2,3)16-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate?
ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate is sourced from PubChem (CID 166447959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).