3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one

C12H18O3 — CID 123288487

IUPAC3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one
SMILESCC=C1C(=O)CCCOC1=CC(C)OC
InChIInChI=1S/C12H18O3/c1-4-10-11(13)6-5-7-15-12(10)8-9(2)14-3/h4,8-9H,5-7H2,1-3H3
InChIKeyVTIHCLTXPILNLA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds2

About 3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one

3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one (PubChem CID 123288487) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one.

Molecular Properties

Compound Name3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one
PubChem CID123288487
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one
SMILESCC=C1C(=O)CCCOC1=CC(C)OC
InChIInChI=1S/C12H18O3/c1-4-10-11(13)6-5-7-15-12(10)8-9(2)14-3/h4,8-9H,5-7H2,1-3H3
InChIKeyVTIHCLTXPILNLA-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
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 3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one?
The IUPAC name of 3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one (CID 123288487) is 3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one.
What is the SMILES notation for 3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one?
The canonical SMILES for 3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one is CC=C1C(=O)CCCOC1=CC(C)OC.
What is the InChIKey of 3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one?
The InChIKey is VTIHCLTXPILNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-10-11(13)6-5-7-15-12(10)8-9(2)14-3/h4,8-9H,5-7H2,1-3H3.
What are the key properties of 3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one?
3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-2-(2-methoxypropylidene)oxepan-4-one is sourced from PubChem (CID 123288487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).