methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate

C15H22O3 — CID 14261439

IUPACmethyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate
SMILESCOC(=O)CC(=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C15H22O3/c1-11-6-5-9-15(2,3)13(11)8-7-12(16)10-14(17)18-4/h7-8H,5-6,9-10H2,1-4H3/b8-7+
InChIKeySZSCABSIWAABQC-BQYQJAHWSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds4

About methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate

methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate (PubChem CID 14261439) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate
PubChem CID14261439
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate
SMILESCOC(=O)CC(=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C15H22O3/c1-11-6-5-9-15(2,3)13(11)8-7-12(16)10-14(17)18-4/h7-8H,5-6,9-10H2,1-4H3/b8-7+
InChIKeySZSCABSIWAABQC-BQYQJAHWSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate?
The IUPAC name of methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate (CID 14261439) is methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate.
What is the SMILES notation for methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate?
The canonical SMILES for methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate is COC(=O)CC(=O)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate?
The InChIKey is SZSCABSIWAABQC-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-6-5-9-15(2,3)13(11)8-7-12(16)10-14(17)18-4/h7-8H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate?
methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enoate is sourced from PubChem (CID 14261439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).