ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate

C10H14O2 — CID 86222235

IUPACethyl 2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=CCC1
InChIInChI=1S/C10H14O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4,6H,3,5,7H2,1-2H3
InChIKeyPEAIIJAOUGKCKP-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.22
Rot. Bonds2

About ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate

ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 86222235) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID86222235
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Nameethyl 2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=CCC1
InChIInChI=1S/C10H14O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4,6H,3,5,7H2,1-2H3
InChIKeyPEAIIJAOUGKCKP-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate (CID 86222235) is ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C)C=CCC1.
What is the InChIKey of ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is PEAIIJAOUGKCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4,6H,3,5,7H2,1-2H3.
What are the key properties of ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate?
ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 86222235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).