methyl cyclohepta-1,3,5-triene-1-carboxylate

C9H10O2 — CID 13262425

IUPACmethyl cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC=CC1
InChIInChI=1S/C9H10O2/c1-11-9(10)8-6-4-2-3-5-7-8/h2-6H,7H2,1H3
InChIKeyKTOVHZQMSKZFFI-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.60
Rot. Bonds1

About methyl cyclohepta-1,3,5-triene-1-carboxylate

methyl cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 13262425) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is methyl cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl cyclohepta-1,3,5-triene-1-carboxylate
PubChem CID13262425
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namemethyl cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC=CC1
InChIInChI=1S/C9H10O2/c1-11-9(10)8-6-4-2-3-5-7-8/h2-6H,7H2,1H3
InChIKeyKTOVHZQMSKZFFI-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl cyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl cyclohepta-1,3,5-triene-1-carboxylate (CID 13262425) is methyl cyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl cyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl cyclohepta-1,3,5-triene-1-carboxylate is COC(=O)C1=CC=CC=CC1.
What is the InChIKey of methyl cyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is KTOVHZQMSKZFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-11-9(10)8-6-4-2-3-5-7-8/h2-6H,7H2,1H3.
What are the key properties of methyl cyclohepta-1,3,5-triene-1-carboxylate?
methyl cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 150.18 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 13262425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).