methyl cyclohepta-2,3-diene-1-carboxylate

C9H12O2 — CID 88762999

IUPACmethyl cyclohepta-2,3-diene-1-carboxylate
SMILESCOC(=O)C1C=C=CCCC1
InChIInChI=1S/C9H12O2/c1-11-9(10)8-6-4-2-3-5-7-8/h2,6,8H,3,5,7H2,1H3
InChIKeyRTKWNQNJAJJGIJ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.67
Rot. Bonds1

About methyl cyclohepta-2,3-diene-1-carboxylate

methyl cyclohepta-2,3-diene-1-carboxylate (PubChem CID 88762999) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is methyl cyclohepta-2,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl cyclohepta-2,3-diene-1-carboxylate
PubChem CID88762999
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namemethyl cyclohepta-2,3-diene-1-carboxylate
SMILESCOC(=O)C1C=C=CCCC1
InChIInChI=1S/C9H12O2/c1-11-9(10)8-6-4-2-3-5-7-8/h2,6,8H,3,5,7H2,1H3
InChIKeyRTKWNQNJAJJGIJ-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl cyclohepta-2,3-diene-1-carboxylate?
The IUPAC name of methyl cyclohepta-2,3-diene-1-carboxylate (CID 88762999) is methyl cyclohepta-2,3-diene-1-carboxylate.
What is the SMILES notation for methyl cyclohepta-2,3-diene-1-carboxylate?
The canonical SMILES for methyl cyclohepta-2,3-diene-1-carboxylate is COC(=O)C1C=C=CCCC1.
What is the InChIKey of methyl cyclohepta-2,3-diene-1-carboxylate?
The InChIKey is RTKWNQNJAJJGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-11-9(10)8-6-4-2-3-5-7-8/h2,6,8H,3,5,7H2,1H3.
What are the key properties of methyl cyclohepta-2,3-diene-1-carboxylate?
methyl cyclohepta-2,3-diene-1-carboxylate has a molecular weight of 152.19 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl cyclohepta-2,3-diene-1-carboxylate is sourced from PubChem (CID 88762999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).