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

C11H12O4 — CID 11171802

IUPACethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate
SMILESCCOC(=O)C1C=CC2=C(C=C1)OCO2
InChIInChI=1S/C11H12O4/c1-2-13-11(12)8-3-5-9-10(6-4-8)15-7-14-9/h3-6,8H,2,7H2,1H3
InChIKeyZEGIQHRJTXEUGK-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.51
Rot. Bonds2

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

ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate (PubChem CID 11171802) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate.

Molecular Properties

Compound Nameethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate
PubChem CID11171802
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Nameethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate
SMILESCCOC(=O)C1C=CC2=C(C=C1)OCO2
InChIInChI=1S/C11H12O4/c1-2-13-11(12)8-3-5-9-10(6-4-8)15-7-14-9/h3-6,8H,2,7H2,1H3
InChIKeyZEGIQHRJTXEUGK-UHFFFAOYSA-N
XLogP1.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate
CID 14940746
Methyl 3-(5-methoxy-2,5-dihydro-2-furylidene)propionate
CID 23266343
ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate
CID 166447959
4-(2,2-Dimethyl-1,3-dioxol-4-yl)but-3-enyl acetate
CID 67653771
methyl 2-methyl-4H-cyclopenta[d][1,3]dioxole-4-carboxylate
CID 140967907
(1-acetyloxy-2-methylpropyl) (2E,3E)-2-ethylidene-4-methoxyhexa-3,5-dienoate
CID 144113102
dimethyl (E,4E)-4-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]pent-2-enedioate
CID 163263382
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 6H-cyclohepta[d][1,3]dioxole-6-carboxylate?
The IUPAC name of ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate (CID 11171802) is ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate.
What is the SMILES notation for ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate?
The canonical SMILES for ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate is CCOC(=O)C1C=CC2=C(C=C1)OCO2.
What is the InChIKey of ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate?
The InChIKey is ZEGIQHRJTXEUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-2-13-11(12)8-3-5-9-10(6-4-8)15-7-14-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate?
ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate is sourced from PubChem (CID 11171802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).