4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one

C14H18O2 — CID 134858688

IUPAC4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one
SMILESC=C(CCC(C)=O)CC1=CC(=O)CCC1=C
InChIInChI=1S/C14H18O2/c1-10(4-6-12(3)15)8-13-9-14(16)7-5-11(13)2/h9H,1-2,4-8H2,3H3
InChIKeyYJTYCGWCRYKMMZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.15
Rot. Bonds5

About 4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one

4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one (PubChem CID 134858688) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one
PubChem CID134858688
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one
SMILESC=C(CCC(C)=O)CC1=CC(=O)CCC1=C
InChIInChI=1S/C14H18O2/c1-10(4-6-12(3)15)8-13-9-14(16)7-5-11(13)2/h9H,1-2,4-8H2,3H3
InChIKeyYJTYCGWCRYKMMZ-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one?
The IUPAC name of 4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one (CID 134858688) is 4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one is C=C(CCC(C)=O)CC1=CC(=O)CCC1=C.
What is the InChIKey of 4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one?
The InChIKey is YJTYCGWCRYKMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(4-6-12(3)15)8-13-9-14(16)7-5-11(13)2/h9H,1-2,4-8H2,3H3.
What are the key properties of 4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one?
4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3-(2-methylidene-5-oxohexyl)cyclohex-2-en-1-one is sourced from PubChem (CID 134858688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).