4-acetyl-3-methylspiro[5.5]undec-3-en-5-one

C14H20O2 — CID 101226801

IUPAC4-acetyl-3-methylspiro[5.5]undec-3-en-5-one
SMILESCC(=O)C1=C(C)CCC2(CCCCC2)C1=O
InChIInChI=1S/C14H20O2/c1-10-6-9-14(7-4-3-5-8-14)13(16)12(10)11(2)15/h3-9H2,1-2H3
InChIKeyMFFJHPZGGUQJIF-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.21
Rot. Bonds1

About 4-acetyl-3-methylspiro[5.5]undec-3-en-5-one

4-acetyl-3-methylspiro[5.5]undec-3-en-5-one (PubChem CID 101226801) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-acetyl-3-methylspiro[5.5]undec-3-en-5-one.

Molecular Properties

Compound Name4-acetyl-3-methylspiro[5.5]undec-3-en-5-one
PubChem CID101226801
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-acetyl-3-methylspiro[5.5]undec-3-en-5-one
SMILESCC(=O)C1=C(C)CCC2(CCCCC2)C1=O
InChIInChI=1S/C14H20O2/c1-10-6-9-14(7-4-3-5-8-14)13(16)12(10)11(2)15/h3-9H2,1-2H3
InChIKeyMFFJHPZGGUQJIF-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methylspiro[4.4]non-3-ene-4-carboxylate
CID 68724882
2-acetyl-3-methylcyclopent-2-en-1-one
CID 130027608
2,3-dimethylspiro[4.5]dec-2-en-4-one
CID 14809990
1-(7-methylspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)ethanone
CID 118314357
spiro[13.14]octacosan-28-one
CID 12738452
(4E)-4-ethylidenespiro[4.5]decan-3-one
CID 14969052
1-(3,5-dimethyl-2H-pyrrol-4-yl)ethanone
CID 97298650
4,7-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]
CID 123186301
spiro[5.7]tridecane-9,13-dione
CID 155931279
(2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid
CID 165441153
8-ethynyl-7-methylspiro[2.5]oct-7-ene
CID 13472461
oxalic acid;spiro[4.5]decan-3-one
CID 162309193

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methylspiro[5.5]undec-3-en-5-one?
The IUPAC name of 4-acetyl-3-methylspiro[5.5]undec-3-en-5-one (CID 101226801) is 4-acetyl-3-methylspiro[5.5]undec-3-en-5-one.
What is the SMILES notation for 4-acetyl-3-methylspiro[5.5]undec-3-en-5-one?
The canonical SMILES for 4-acetyl-3-methylspiro[5.5]undec-3-en-5-one is CC(=O)C1=C(C)CCC2(CCCCC2)C1=O.
What is the InChIKey of 4-acetyl-3-methylspiro[5.5]undec-3-en-5-one?
The InChIKey is MFFJHPZGGUQJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10-6-9-14(7-4-3-5-8-14)13(16)12(10)11(2)15/h3-9H2,1-2H3.
What are the key properties of 4-acetyl-3-methylspiro[5.5]undec-3-en-5-one?
4-acetyl-3-methylspiro[5.5]undec-3-en-5-one has a molecular weight of 220.31 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-methylspiro[5.5]undec-3-en-5-one is sourced from PubChem (CID 101226801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).