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

C9H12O2 — CID 12568776

IUPACmethyl 2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C=CCC1
InChIInChI=1S/C9H12O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3,5H,4,6H2,1-2H3
InChIKeyZVEDREUHBRZJQY-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.83
Rot. Bonds1

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

methyl 2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 12568776) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is methyl 2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID12568776
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namemethyl 2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C=CCC1
InChIInChI=1S/C9H12O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3,5H,4,6H2,1-2H3
InChIKeyZVEDREUHBRZJQY-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 2-methylcyclohexa-1,3-diene-1-carboxylate (CID 12568776) is methyl 2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 2-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(C)C=CCC1.
What is the InChIKey of methyl 2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ZVEDREUHBRZJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3,5H,4,6H2,1-2H3.
What are the key properties of methyl 2-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 152.19 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 12568776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).