methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate

C11H14O2 — CID 12670722

IUPACmethyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate
SMILESCOC(=O)C1C=CC=C(C)C=C1C
InChIInChI=1S/C11H14O2/c1-8-5-4-6-10(9(2)7-8)11(12)13-3/h4-7,10H,1-3H3
InChIKeyKEOKCVDNYJLEIZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.24
Rot. Bonds1

About methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate

methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate (PubChem CID 12670722) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate
PubChem CID12670722
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namemethyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate
SMILESCOC(=O)C1C=CC=C(C)C=C1C
InChIInChI=1S/C11H14O2/c1-8-5-4-6-10(9(2)7-8)11(12)13-3/h4-7,10H,1-3H3
InChIKeyKEOKCVDNYJLEIZ-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2,6-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670723
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate
CID 140969946
methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate
CID 123992707
1-(2-methylcyclopenta-2,4-dien-1-yl)prop-2-en-1-one
CID 22003282
methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
CID 100968383
methyl 3-methyl-3H-azepine-7-carboxylate
CID 134384068
ethyl 2-methoxycyclohepta-2,4,6-triene-1-carboxylate
CID 12951458
dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
CID 98555112
methyl (1S)-3-methyl-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 124708334
methyl (1R,2S,3S,4S)-3-methoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102130412
methyl 1-(4-methylphenyl)-2H-pyridine-2-carboxylate
CID 141383635

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate?
The IUPAC name of methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate (CID 12670722) is methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate is COC(=O)C1C=CC=C(C)C=C1C.
What is the InChIKey of methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate?
The InChIKey is KEOKCVDNYJLEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8-5-4-6-10(9(2)7-8)11(12)13-3/h4-7,10H,1-3H3.
What are the key properties of methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate?
methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate has a molecular weight of 178.23 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate is sourced from PubChem (CID 12670722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).