2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

C13H18O3 — CID 141087145

IUPAC2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCCCC(C)(C)OC(=O)C12C=CC=CC1O2
InChIInChI=1S/C13H18O3/c1-4-8-12(2,3)16-11(14)13-9-6-5-7-10(13)15-13/h5-7,9-10H,4,8H2,1-3H3
InChIKeyVQMOMDQRMGMQQS-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.37
Rot. Bonds4

About 2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (PubChem CID 141087145) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
PubChem CID141087145
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCCCC(C)(C)OC(=O)C12C=CC=CC1O2
InChIInChI=1S/C13H18O3/c1-4-8-12(2,3)16-11(14)13-9-6-5-7-10(13)15-13/h5-7,9-10H,4,8H2,1-3H3
InChIKeyVQMOMDQRMGMQQS-UHFFFAOYSA-N
XLogP2.37
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethan-1-one
CID 71416055
Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
methyl 2-methyl-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 131243860
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 6-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488875
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
ethyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]oxirane-2-carboxylate
CID 15825564
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
methyl (1R,6S)-2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 15507809
Methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 24851551

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The IUPAC name of 2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (CID 141087145) is 2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The canonical SMILES for 2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is CCCC(C)(C)OC(=O)C12C=CC=CC1O2.
What is the InChIKey of 2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The InChIKey is VQMOMDQRMGMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-8-12(2,3)16-11(14)13-9-6-5-7-10(13)15-13/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of 2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is sourced from PubChem (CID 141087145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).