ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate

C9H12O4 — CID 139886221

IUPACethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
SMILESCCOC(=O)C12CCC3OC3C1O2
InChIInChI=1S/C9H12O4/c1-2-11-8(10)9-4-3-5-6(12-5)7(9)13-9/h5-7H,2-4H2,1H3
InChIKeyHJNRDKWPWPYSAZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.25
Rot. Bonds2

About ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate

ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate (PubChem CID 139886221) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
PubChem CID139886221
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
SMILESCCOC(=O)C12CCC3OC3C1O2
InChIInChI=1S/C9H12O4/c1-2-11-8(10)9-4-3-5-6(12-5)7(9)13-9/h5-7H,2-4H2,1H3
InChIKeyHJNRDKWPWPYSAZ-UHFFFAOYSA-N
XLogP0.25
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,6S)-9-acetyl-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undecane-7-carboxylate
CID 154793026
ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate
CID 129125852
ethyl 4-(2-ethoxycarbonyl-2-methyl-1,3-dioxolan-4-yl)-2-methyl-1,3-dioxolane-2-carboxylate
CID 70875273
ethyl 1-(4-methyl-1,3-dioxetan-2-yl)cyclopropane-1-carboxylate
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diethyl (1S,5S)-2-oxabicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 10489517
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
diethyl 1-propylcyclohexane-1,2-dicarboxylate
CID 146562592
dibutyl 7-oxabicyclo[2.2.1]heptane-1,2-dicarboxylate
CID 101310464
ethyl 1-(cyclopentylamino)cyclobutane-1-carboxylate
CID 62389815
ethyl 2-ethoxy-1-methylcyclopentane-1-carboxylate
CID 141101066
cyclopentane;ethyl 2-propyloxirane-2-carboxylate
CID 88748989
ethyl 1-ethyl-4-hydroxycyclohexane-1-carboxylate
CID 58597127

Frequently Asked Questions

What is the IUPAC name of ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate?
The IUPAC name of ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate (CID 139886221) is ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate.
What is the SMILES notation for ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate?
The canonical SMILES for ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate is CCOC(=O)C12CCC3OC3C1O2.
What is the InChIKey of ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate?
The InChIKey is HJNRDKWPWPYSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-11-8(10)9-4-3-5-6(12-5)7(9)13-9/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate?
ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate is sourced from PubChem (CID 139886221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).