(1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one

C13H20O3 — CID 143857377

IUPAC(1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one
SMILESCCC1(C)/C(=C\C(C)=O)CCC12OCCO2
InChIInChI=1S/C13H20O3/c1-4-12(3)11(9-10(2)14)5-6-13(12)15-7-8-16-13/h9H,4-8H2,1-3H3/b11-9-
InChIKeyBGJWXHUBCYUKRJ-LUAWRHEFSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds2

About (1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one

(1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one (PubChem CID 143857377) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one.

Molecular Properties

Compound Name(1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one
PubChem CID143857377
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one
SMILESCCC1(C)/C(=C\C(C)=O)CCC12OCCO2
InChIInChI=1S/C13H20O3/c1-4-12(3)11(9-10(2)14)5-6-13(12)15-7-8-16-13/h9H,4-8H2,1-3H3/b11-9-
InChIKeyBGJWXHUBCYUKRJ-LUAWRHEFSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
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 (1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one?
The IUPAC name of (1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one (CID 143857377) is (1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one.
What is the SMILES notation for (1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one?
The canonical SMILES for (1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one is CCC1(C)/C(=C\C(C)=O)CCC12OCCO2.
What is the InChIKey of (1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one?
The InChIKey is BGJWXHUBCYUKRJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-12(3)11(9-10(2)14)5-6-13(12)15-7-8-16-13/h9H,4-8H2,1-3H3/b11-9-.
What are the key properties of (1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one?
(1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(9-ethyl-9-methyl-1,4-dioxaspiro[4.4]nonan-8-ylidene)propan-2-one is sourced from PubChem (CID 143857377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).