2-but-3-ynyl-3-methylcyclohex-2-en-1-one

C11H14O — CID 12853071

IUPAC2-but-3-ynyl-3-methylcyclohex-2-en-1-one
SMILESC#CCCC1=C(C)CCCC1=O
InChIInChI=1S/C11H14O/c1-3-4-7-10-9(2)6-5-8-11(10)12/h1H,4-8H2,2H3
InChIKeyIIEGGDQEAFUGGU-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.47
Rot. Bonds2

About 2-but-3-ynyl-3-methylcyclohex-2-en-1-one

2-but-3-ynyl-3-methylcyclohex-2-en-1-one (PubChem CID 12853071) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 2-but-3-ynyl-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-but-3-ynyl-3-methylcyclohex-2-en-1-one
PubChem CID12853071
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name2-but-3-ynyl-3-methylcyclohex-2-en-1-one
SMILESC#CCCC1=C(C)CCCC1=O
InChIInChI=1S/C11H14O/c1-3-4-7-10-9(2)6-5-8-11(10)12/h1H,4-8H2,2H3
InChIKeyIIEGGDQEAFUGGU-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyclohexylpropyl)-3-methylcyclohex-2-en-1-one
CID 71400842
methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393871
(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
CID 15871490
ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041758
2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one
CID 13027966
2-(3-bromopropyl)-3-methylcyclopent-2-en-1-one
CID 121286799
2-but-3-enyl-3-methylcyclopent-2-en-1-one
CID 13024689
2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one
CID 102244365
2-chloro-3-methylcyclohex-2-en-1-one
CID 11137294
2,3-dimethoxycyclohex-2-en-1-one
CID 130030041
2-(3-hydroxypropyl)-3-methylcyclopent-2-en-1-one;2-(3-hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one;methane;tungsten
CID 158512493
2-iodo-3-methylcyclohept-2-en-1-one
CID 11770818

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-3-methylcyclohex-2-en-1-one?
The IUPAC name of 2-but-3-ynyl-3-methylcyclohex-2-en-1-one (CID 12853071) is 2-but-3-ynyl-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-but-3-ynyl-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-but-3-ynyl-3-methylcyclohex-2-en-1-one is C#CCCC1=C(C)CCCC1=O.
What is the InChIKey of 2-but-3-ynyl-3-methylcyclohex-2-en-1-one?
The InChIKey is IIEGGDQEAFUGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-3-4-7-10-9(2)6-5-8-11(10)12/h1H,4-8H2,2H3.
What are the key properties of 2-but-3-ynyl-3-methylcyclohex-2-en-1-one?
2-but-3-ynyl-3-methylcyclohex-2-en-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 12853071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).