4,5-dimethylspiro[2.4]hept-5-en-7-one

C9H12O — CID 102097578

IUPAC4,5-dimethylspiro[2.4]hept-5-en-7-one
SMILESCC1=CC(=O)C2(CC2)C1C
InChIInChI=1S/C9H12O/c1-6-5-8(10)9(3-4-9)7(6)2/h5,7H,3-4H2,1-2H3
InChIKeyXGGBIMHDAYWNHN-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.93
Rot. Bonds

About 4,5-dimethylspiro[2.4]hept-5-en-7-one

4,5-dimethylspiro[2.4]hept-5-en-7-one (PubChem CID 102097578) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 4,5-dimethylspiro[2.4]hept-5-en-7-one.

Molecular Properties

Compound Name4,5-dimethylspiro[2.4]hept-5-en-7-one
PubChem CID102097578
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name4,5-dimethylspiro[2.4]hept-5-en-7-one
SMILESCC1=CC(=O)C2(CC2)C1C
InChIInChI=1S/C9H12O/c1-6-5-8(10)9(3-4-9)7(6)2/h5,7H,3-4H2,1-2H3
InChIKeyXGGBIMHDAYWNHN-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-dimethylspiro[3.3]hept-1-ene
CID 123913952
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
methyl 4-[(3R,3aR,6aR)-3-hydroxy-6-methyl-4-oxo-1,2,3,6a-tetrahydropentalen-3a-yl]benzoate
CID 146167804
spiro[3a,4,5,6,7,8-hexahydroazulene-3,1'-cyclopropane]-2-one
CID 102097571
8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one
CID 14191400
4-hydroxy-1,8-dimethylspiro[4.5]dec-8-en-10-one
CID 71439092
(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one
CID 130765269
(5S)-1-(hydroxyiminomethyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
CID 118439880
4-hydroxy-3,6-dimethyl-6-propan-2-ylcyclohex-2-en-1-one
CID 130146495
4-hydroxy-5,5-dimethoxy-3-methylcyclopent-2-en-1-one
CID 71399306
(5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
CID 118439883
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylspiro[2.4]hept-5-en-7-one?
The IUPAC name of 4,5-dimethylspiro[2.4]hept-5-en-7-one (CID 102097578) is 4,5-dimethylspiro[2.4]hept-5-en-7-one.
What is the SMILES notation for 4,5-dimethylspiro[2.4]hept-5-en-7-one?
The canonical SMILES for 4,5-dimethylspiro[2.4]hept-5-en-7-one is CC1=CC(=O)C2(CC2)C1C.
What is the InChIKey of 4,5-dimethylspiro[2.4]hept-5-en-7-one?
The InChIKey is XGGBIMHDAYWNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-6-5-8(10)9(3-4-9)7(6)2/h5,7H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethylspiro[2.4]hept-5-en-7-one?
4,5-dimethylspiro[2.4]hept-5-en-7-one has a molecular weight of 136.19 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylspiro[2.4]hept-5-en-7-one is sourced from PubChem (CID 102097578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).