3-pent-1-ynylcyclohexan-1-one

C11H16O — CID 10558965

IUPAC3-pent-1-ynylcyclohexan-1-one
SMILESCCCC#CC1CCCC(=O)C1
InChIInChI=1S/C11H16O/c1-2-3-4-6-10-7-5-8-11(12)9-10/h10H,2-3,5,7-9H2,1H3
InChIKeySOGVFMWMZOQEQB-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.55
Rot. Bonds1

About 3-pent-1-ynylcyclohexan-1-one

3-pent-1-ynylcyclohexan-1-one (PubChem CID 10558965) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-pent-1-ynylcyclohexan-1-one.

Molecular Properties

Compound Name3-pent-1-ynylcyclohexan-1-one
PubChem CID10558965
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name3-pent-1-ynylcyclohexan-1-one
SMILESCCCC#CC1CCCC(=O)C1
InChIInChI=1S/C11H16O/c1-2-3-4-6-10-7-5-8-11(12)9-10/h10H,2-3,5,7-9H2,1H3
InChIKeySOGVFMWMZOQEQB-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.55
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

3-Methylcyclohexanone
CID 11567
4-Methylcyclohexanone
CID 11525
4-Propylcyclohexanone
CID 142482
4-Methyl-2-heptanone
CID 94317
Cyclohexanone, 2-propyl-
CID 7199
5-Methyl-2-heptanone
CID 28965
(+)-3-Methylcyclohexanone
CID 83384
1-Cyclohexylpropan-1-one
CID 70748
1-Cyclohexylbutan-1-one
CID 73832
4-Cyclohexylbutan-2-one
CID 536973
Cyclohexylacetone
CID 66899
2-Heptanone, 5-ethyl-
CID 3084772

Frequently Asked Questions

What is the IUPAC name of 3-pent-1-ynylcyclohexan-1-one?
The IUPAC name of 3-pent-1-ynylcyclohexan-1-one (CID 10558965) is 3-pent-1-ynylcyclohexan-1-one.
What is the SMILES notation for 3-pent-1-ynylcyclohexan-1-one?
The canonical SMILES for 3-pent-1-ynylcyclohexan-1-one is CCCC#CC1CCCC(=O)C1.
What is the InChIKey of 3-pent-1-ynylcyclohexan-1-one?
The InChIKey is SOGVFMWMZOQEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-2-3-4-6-10-7-5-8-11(12)9-10/h10H,2-3,5,7-9H2,1H3.
What are the key properties of 3-pent-1-ynylcyclohexan-1-one?
3-pent-1-ynylcyclohexan-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-1-ynylcyclohexan-1-one is sourced from PubChem (CID 10558965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).