methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate

C13H20O3 — CID 53436948

IUPACmethyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate
SMILESCOC(=O)C=C(C)CC(=O)C1CCCCC1
InChIInChI=1S/C13H20O3/c1-10(9-13(15)16-2)8-12(14)11-6-4-3-5-7-11/h9,11H,3-8H2,1-2H3
InChIKeyBICXXVISHWTVBS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.65
Rot. Bonds4

About methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate

methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate (PubChem CID 53436948) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate
PubChem CID53436948
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate
SMILESCOC(=O)C=C(C)CC(=O)C1CCCCC1
InChIInChI=1S/C13H20O3/c1-10(9-13(15)16-2)8-12(14)11-6-4-3-5-7-11/h9,11H,3-8H2,1-2H3
InChIKeyBICXXVISHWTVBS-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.65
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 5-cyclohexyl-3-methyl-5-oxopent-2-enoate?
The IUPAC name of methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate (CID 53436948) is methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate.
What is the SMILES notation for methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate?
The canonical SMILES for methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate is COC(=O)C=C(C)CC(=O)C1CCCCC1.
What is the InChIKey of methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate?
The InChIKey is BICXXVISHWTVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(9-13(15)16-2)8-12(14)11-6-4-3-5-7-11/h9,11H,3-8H2,1-2H3.
What are the key properties of methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate?
methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclohexyl-3-methyl-5-oxopent-2-enoate is sourced from PubChem (CID 53436948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).