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

C10H14O2 — CID 20755345

IUPACmethyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)=CCC1
InChIInChI=1S/C10H14O2/c1-7-5-4-6-9(8(7)2)10(11)12-3/h5H,4,6H2,1-3H3
InChIKeyUBFACKXVSPZBEW-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.22
Rot. Bonds1

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

methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 20755345) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate
PubChem CID20755345
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)=CCC1
InChIInChI=1S/C10H14O2/c1-7-5-4-6-9(8(7)2)10(11)12-3/h5H,4,6H2,1-3H3
InChIKeyUBFACKXVSPZBEW-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate (CID 20755345) is methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(C)C(C)=CCC1.
What is the InChIKey of methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is UBFACKXVSPZBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-5-4-6-9(8(7)2)10(11)12-3/h5H,4,6H2,1-3H3.
What are the key properties of methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate?
methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 20755345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).