methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane

C14H24O3 — CID 145384541

IUPACmethyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane
SMILESCCC.COC(=O)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C11H16O3.C3H8/c1-7-8(12)5-6-11(2,3)9(7)10(13)14-4;1-3-2/h5-6H2,1-4H3;3H2,1-2H3
InChIKeyRZIWXBSLESHMOI-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds1

About methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane

methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane (PubChem CID 145384541) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane.

Molecular Properties

Compound Namemethyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane
PubChem CID145384541
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane
SMILESCCC.COC(=O)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C11H16O3.C3H8/c1-7-8(12)5-6-11(2,3)9(7)10(13)14-4;1-3-2/h5-6H2,1-4H3;3H2,1-2H3
InChIKeyRZIWXBSLESHMOI-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
Juvabione
CID 442381
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
methyl (3aR,7aR)-2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
CID 44419534
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
CID 137656015
Methyl 3,3-dimethyl-6-oxo-1-cyclohexene-1-carboxylate
CID 10877761
3-Ethyl-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 44294225
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate
CID 10923485
methyl (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]cyclohexene-1-carboxylate
CID 15558822

Frequently Asked Questions

What is the IUPAC name of methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane?
The IUPAC name of methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane (CID 145384541) is methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane.
What is the SMILES notation for methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane?
The canonical SMILES for methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane is CCC.COC(=O)C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane?
The InChIKey is RZIWXBSLESHMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C3H8/c1-7-8(12)5-6-11(2,3)9(7)10(13)14-4;1-3-2/h5-6H2,1-4H3;3H2,1-2H3.
What are the key properties of methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane?
methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane has a molecular weight of 240.34 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate;propane is sourced from PubChem (CID 145384541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).