methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate

C10H12O2 — CID 143390279

IUPACmethyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC=C(C)C=C1
InChIInChI=1S/C10H12O2/c1-8-4-3-5-9(7-6-8)10(11)12-2/h4-7H,3H2,1-2H3
InChIKeyCKEGOKSCYZHRNM-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.99
Rot. Bonds1

About methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate

methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 143390279) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
PubChem CID143390279
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namemethyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC=C(C)C=C1
InChIInChI=1S/C10H12O2/c1-8-4-3-5-9(7-6-8)10(11)12-2/h4-7H,3H2,1-2H3
InChIKeyCKEGOKSCYZHRNM-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 139946039
methyl 5-(5-methylcyclohepta-1,4,6-trien-1-yl)oxy-4H-azepine-2-carboxylate
CID 143293503
methyl 2H-pyran-4-carboxylate;hydrochloride
CID 172806562
methyl 5-iodocyclopenta-1,4-diene-1-carboxylate
CID 59648499
methyl 5-(3-fluoro-5-formyl-4-hydroxyphenyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 126763491
methyl 2-oxo-1,3-dihydroazepine-5-carboxylate
CID 14983558
methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
CID 175058863
methyl 3-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carboxylate
CID 91354029
methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate
CID 5375316
methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
CID 124640141
ethyl 5-(4-ethylphenyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143394539
5-propan-2-ylcyclohepta-1,4,6-triene-1-carbohydrazide
CID 170440265

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate (CID 143390279) is methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate is COC(=O)C1=CCC=C(C)C=C1.
What is the InChIKey of methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is CKEGOKSCYZHRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8-4-3-5-9(7-6-8)10(11)12-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate?
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 164.20 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 143390279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).