methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate

C16H24O3 — CID 139703556

IUPACmethyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate
SMILESCOC(=O)C(=CC1CC=CCC1)C(=O)CCC(C)C
InChIInChI=1S/C16H24O3/c1-12(2)9-10-15(17)14(16(18)19-3)11-13-7-5-4-6-8-13/h4-5,11-13H,6-10H2,1-3H3
InChIKeyYLTOJJVSIKXAJE-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.45
Rot. Bonds6

About methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate

methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate (PubChem CID 139703556) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate
PubChem CID139703556
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate
SMILESCOC(=O)C(=CC1CC=CCC1)C(=O)CCC(C)C
InChIInChI=1S/C16H24O3/c1-12(2)9-10-15(17)14(16(18)19-3)11-13-7-5-4-6-8-13/h4-5,11-13H,6-10H2,1-3H3
InChIKeyYLTOJJVSIKXAJE-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.45
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate?
The IUPAC name of methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate (CID 139703556) is methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate.
What is the SMILES notation for methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate?
The canonical SMILES for methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate is COC(=O)C(=CC1CC=CCC1)C(=O)CCC(C)C.
What is the InChIKey of methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate?
The InChIKey is YLTOJJVSIKXAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-12(2)9-10-15(17)14(16(18)19-3)11-13-7-5-4-6-8-13/h4-5,11-13H,6-10H2,1-3H3.
What are the key properties of methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate?
methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate has a molecular weight of 264.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohex-3-en-1-ylmethylidene)-6-methyl-3-oxoheptanoate is sourced from PubChem (CID 139703556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).