1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone

C13H20O3 — CID 539978

IUPAC1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone
SMILESCC(=O)C1C2C(O)CCC(C)(C)C12C(C)=O
InChIInChI=1S/C13H20O3/c1-7(14)10-11-9(16)5-6-12(3,4)13(10,11)8(2)15/h9-11,16H,5-6H2,1-4H3
InChIKeyIESYWAXARGFDNW-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.58
Rot. Bonds2

About 1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone

1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone (PubChem CID 539978) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone.

Molecular Properties

Compound Name1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone
PubChem CID539978
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone
SMILESCC(=O)C1C2C(O)CCC(C)(C)C12C(C)=O
InChIInChI=1S/C13H20O3/c1-7(14)10-11-9(16)5-6-12(3,4)13(10,11)8(2)15/h9-11,16H,5-6H2,1-4H3
InChIKeyIESYWAXARGFDNW-UHFFFAOYSA-N
XLogP1.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone
CID 5326390
1-[(1S,4R,5R,7R,8R,11S,12R,14R)-10-acetyl-6,13-dioxaheptacyclo[7.5.0.02,11.03,8.04,10.05,7.012,14]tetradecan-9-yl]ethanone
CID 98557283
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone
CID 66809990
4-[[(5S,8aS)-6-hydroxy-5,8a-dimethyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-ylidene]methyl]benzoic acid
CID 68964199
1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
CID 42646159
(1R,2R,5S)-6-ethyl-5-methylbicyclo[3.1.0]hexan-2-ol
CID 143252497
1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone
CID 102588819
1-[(1R,3S)-3-chloro-2,2-dimethylcyclopropyl]ethanone
CID 45085902
2,2,3,3-tetramethylcyclopentan-1-ol
CID 20584587
3,3-dimethylcyclopentane-1,2-diol
CID 22245615
17-acetyl-11,16-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 618964

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone?
The IUPAC name of 1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone (CID 539978) is 1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone.
What is the SMILES notation for 1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone?
The canonical SMILES for 1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone is CC(=O)C1C2C(O)CCC(C)(C)C12C(C)=O.
What is the InChIKey of 1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone?
The InChIKey is IESYWAXARGFDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-7(14)10-11-9(16)5-6-12(3,4)13(10,11)8(2)15/h9-11,16H,5-6H2,1-4H3.
What are the key properties of 1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone?
1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone has a molecular weight of 224.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-5-hydroxy-2,2-dimethyl-7-bicyclo[4.1.0]heptanyl)ethanone is sourced from PubChem (CID 539978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).