methyl 2,3,6-trimethylcyclohexene-1-carboxylate

C11H18O2 — CID 140576343

IUPACmethyl 2,3,6-trimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)CCC1C
InChIInChI=1S/C11H18O2/c1-7-5-6-8(2)10(9(7)3)11(12)13-4/h7-8H,5-6H2,1-4H3
InChIKeyOKYTZWFUJBVNDC-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds1

About methyl 2,3,6-trimethylcyclohexene-1-carboxylate

methyl 2,3,6-trimethylcyclohexene-1-carboxylate (PubChem CID 140576343) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 2,3,6-trimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,6-trimethylcyclohexene-1-carboxylate
PubChem CID140576343
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 2,3,6-trimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(C)CCC1C
InChIInChI=1S/C11H18O2/c1-7-5-6-8(2)10(9(7)3)11(12)13-4/h7-8H,5-6H2,1-4H3
InChIKeyOKYTZWFUJBVNDC-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Isobenzofurandione, tetrahydro-5-methyl-
CID 118131
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Juvabione
CID 442381
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
1-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 78039
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
Dimethyl 2-cyclohexyl-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
CID 15833735
methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 44419534
Dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304405

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,6-trimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl 2,3,6-trimethylcyclohexene-1-carboxylate (CID 140576343) is methyl 2,3,6-trimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2,3,6-trimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 2,3,6-trimethylcyclohexene-1-carboxylate is COC(=O)C1=C(C)C(C)CCC1C.
What is the InChIKey of methyl 2,3,6-trimethylcyclohexene-1-carboxylate?
The InChIKey is OKYTZWFUJBVNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-5-6-8(2)10(9(7)3)11(12)13-4/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 2,3,6-trimethylcyclohexene-1-carboxylate?
methyl 2,3,6-trimethylcyclohexene-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,6-trimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 140576343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).