1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one

C12H20O2 — CID 114473743

IUPAC1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)C(OCC)C1CC1
InChIInChI=1S/C12H20O2/c1-4-14-12(10-6-7-10)11(13)8-5-9(2)3/h10,12H,2,4-8H2,1,3H3
InChIKeyVKVBYBGTDBYXFA-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds7

About 1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one

1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one (PubChem CID 114473743) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one.

Molecular Properties

Compound Name1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one
PubChem CID114473743
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one
SMILESC=C(C)CCC(=O)C(OCC)C1CC1
InChIInChI=1S/C12H20O2/c1-4-14-12(10-6-7-10)11(13)8-5-9(2)3/h10,12H,2,4-8H2,1,3H3
InChIKeyVKVBYBGTDBYXFA-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
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 1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one?
The IUPAC name of 1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one (CID 114473743) is 1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one.
What is the SMILES notation for 1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one?
The canonical SMILES for 1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one is C=C(C)CCC(=O)C(OCC)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one?
The InChIKey is VKVBYBGTDBYXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-14-12(10-6-7-10)11(13)8-5-9(2)3/h10,12H,2,4-8H2,1,3H3.
What are the key properties of 1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one?
1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-ethoxy-5-methylhex-5-en-2-one is sourced from PubChem (CID 114473743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).