methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate

C15H24O3 — CID 11054145

IUPACmethyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
SMILESCOC(=O)CC(=O)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C15H24O3/c1-11-6-5-9-15(2,3)13(11)8-7-12(16)10-14(17)18-4/h5-10H2,1-4H3
InChIKeyKRNBNHOWLRAFLJ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.43
Rot. Bonds5

About methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate

methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate (PubChem CID 11054145) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
PubChem CID11054145
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
SMILESCOC(=O)CC(=O)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C15H24O3/c1-11-6-5-9-15(2,3)13(11)8-7-12(16)10-14(17)18-4/h5-10H2,1-4H3
InChIKeyKRNBNHOWLRAFLJ-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate?
The IUPAC name of methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate (CID 11054145) is methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate.
What is the SMILES notation for methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate?
The canonical SMILES for methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate is COC(=O)CC(=O)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate?
The InChIKey is KRNBNHOWLRAFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-11-6-5-9-15(2,3)13(11)8-7-12(16)10-14(17)18-4/h5-10H2,1-4H3.
What are the key properties of methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate?
methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate has a molecular weight of 252.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate is sourced from PubChem (CID 11054145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).