ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate

C15H24O3 — CID 101265617

IUPACethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
SMILESC=CCC(CC1(C)CCCC(=O)C1)C(=O)OCC
InChIInChI=1S/C15H24O3/c1-4-7-12(14(17)18-5-2)10-15(3)9-6-8-13(16)11-15/h4,12H,1,5-11H2,2-3H3
InChIKeyQZIHHPUPBQRGRM-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds6

About ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate

ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate (PubChem CID 101265617) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
PubChem CID101265617
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
SMILESC=CCC(CC1(C)CCCC(=O)C1)C(=O)OCC
InChIInChI=1S/C15H24O3/c1-4-7-12(14(17)18-5-2)10-15(3)9-6-8-13(16)11-15/h4,12H,1,5-11H2,2-3H3
InChIKeyQZIHHPUPBQRGRM-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate?
The IUPAC name of ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate (CID 101265617) is ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate.
What is the SMILES notation for ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate?
The canonical SMILES for ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate is C=CCC(CC1(C)CCCC(=O)C1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate?
The InChIKey is QZIHHPUPBQRGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-7-12(14(17)18-5-2)10-15(3)9-6-8-13(16)11-15/h4,12H,1,5-11H2,2-3H3.
What are the key properties of ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate?
ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate has a molecular weight of 252.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate is sourced from PubChem (CID 101265617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).