ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate

C11H12O4 — CID 14940746

IUPACethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate
SMILESCCOC(=O)C1C=CC=C2OCOC2=C1
InChIInChI=1S/C11H12O4/c1-2-13-11(12)8-4-3-5-9-10(6-8)15-7-14-9/h3-6,8H,2,7H2,1H3
InChIKeyFHHWNTPWKVRENM-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.51
Rot. Bonds2

About ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate

ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate (PubChem CID 14940746) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate
PubChem CID14940746
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Nameethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate
SMILESCCOC(=O)C1C=CC=C2OCOC2=C1
InChIInChI=1S/C11H12O4/c1-2-13-11(12)8-4-3-5-9-10(6-8)15-7-14-9/h3-6,8H,2,7H2,1H3
InChIKeyFHHWNTPWKVRENM-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 6H-cyclohepta[d][1,3]dioxole-6-carboxylate
CID 11171802
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
[(3E)-3-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate
CID 155054936
[(2E)-2-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)propyl] but-3-enoate
CID 158314329
methyl (3Z)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate
CID 10012653
methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate
CID 10261837
methyl (3E)-3-(2-methoxy-2H-furan-5-ylidene)propanoate
CID 13149552
tert-butyl (3Z)-3-[(5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-ylidene]propanoate
CID 25216385
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 5H-cyclohepta[d][1,3]dioxole-5-carboxylate?
The IUPAC name of ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate (CID 14940746) is ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate?
The canonical SMILES for ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate is CCOC(=O)C1C=CC=C2OCOC2=C1.
What is the InChIKey of ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate?
The InChIKey is FHHWNTPWKVRENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-2-13-11(12)8-4-3-5-9-10(6-8)15-7-14-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate?
ethyl 5H-cyclohepta[d][1,3]dioxole-5-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 5H-cyclohepta[d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 14940746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).