methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate

C13H18O3 — CID 5373868

IUPACmethyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H18O3/c1-9-10(5-6-12(15)16-4)13(2,3)8-7-11(9)14/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyNSYUZYUQZAXLNO-AATRIKPKSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds2

About methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate

methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate (PubChem CID 5373868) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate
PubChem CID5373868
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H18O3/c1-9-10(5-6-12(15)16-4)13(2,3)8-7-11(9)14/h5-6H,7-8H2,1-4H3/b6-5+
InChIKeyNSYUZYUQZAXLNO-AATRIKPKSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate (CID 5373868) is methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate is COC(=O)/C=C/C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate?
The InChIKey is NSYUZYUQZAXLNO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-10(5-6-12(15)16-4)13(2,3)8-7-11(9)14/h5-6H,7-8H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate?
methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 5373868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).