[(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate

C13H16O3 — CID 10822792

IUPAC[(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate
SMILESCC#CC[C@]1(C)C(=O)CCC=C1OC(C)=O
InChIInChI=1S/C13H16O3/c1-4-5-9-13(3)11(15)7-6-8-12(13)16-10(2)14/h8H,6-7,9H2,1-3H3/t13-/m1/s1
InChIKeyXAOROAALFRMQHQ-CYBMUJFWSA-N
MW220.27 g/mol
LogP2.22
Rot. Bonds2

About [(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate

[(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate (PubChem CID 10822792) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate.

Molecular Properties

Compound Name[(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate
PubChem CID10822792
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate
SMILESCC#CC[C@]1(C)C(=O)CCC=C1OC(C)=O
InChIInChI=1S/C13H16O3/c1-4-5-9-13(3)11(15)7-6-8-12(13)16-10(2)14/h8H,6-7,9H2,1-3H3/t13-/m1/s1
InChIKeyXAOROAALFRMQHQ-CYBMUJFWSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(6E)-5,5-dimethyl-1,2,3,4,8,9-hexahydrocyclopenta[8]annulen-6-yl] acetate
CID 15723223
cyclopenten-1-yl acetate
CID 4640893
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161
2-but-2-ynyl-2-methylcyclohexan-1-one
CID 13308710
2-(5-oxocyclopenten-1-yl)ethyl acetate
CID 13075020
(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 139619204
(5-acetyloxydispiro[2.2.26.23]deca-4,9-dien-10-yl) acetate
CID 24976993
2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 79429542
[(1S,4S,5R,6R,9R)-9-methyl-10-oxo-2-tetracyclo[7.3.0.01,5.04,6]dodec-2-enyl] acetate
CID 139043944
7a-methyl-5,6-dihydroindene-1,7-dione
CID 13467762
1-oxaspiro[4.4]non-3-en-4-yl acetate
CID 102086973
(4-oxocyclohexen-1-yl) acetate
CID 175199899

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate?
The IUPAC name of [(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate (CID 10822792) is [(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate.
What is the SMILES notation for [(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate?
The canonical SMILES for [(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate is CC#CC[C@]1(C)C(=O)CCC=C1OC(C)=O.
What is the InChIKey of [(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate?
The InChIKey is XAOROAALFRMQHQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-5-9-13(3)11(15)7-6-8-12(13)16-10(2)14/h8H,6-7,9H2,1-3H3/t13-/m1/s1.
What are the key properties of [(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate?
[(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate has a molecular weight of 220.27 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-but-2-ynyl-6-methyl-5-oxocyclohexen-1-yl] acetate is sourced from PubChem (CID 10822792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).