3-hex-1-ynylcyclohex-2-en-1-one

C12H16O — CID 11194635

IUPAC3-hex-1-ynylcyclohex-2-en-1-one
SMILESCCCCC#CC1=CC(=O)CCC1
InChIInChI=1S/C12H16O/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h10H,2-4,6,8-9H2,1H3
InChIKeyWBDYUWNZNNPQRI-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.86
Rot. Bonds2

About 3-hex-1-ynylcyclohex-2-en-1-one

3-hex-1-ynylcyclohex-2-en-1-one (PubChem CID 11194635) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-hex-1-ynylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hex-1-ynylcyclohex-2-en-1-one
PubChem CID11194635
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-hex-1-ynylcyclohex-2-en-1-one
SMILESCCCCC#CC1=CC(=O)CCC1
InChIInChI=1S/C12H16O/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h10H,2-4,6,8-9H2,1H3
InChIKeyWBDYUWNZNNPQRI-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hex-1-ynylcyclohex-2-en-1-one?
The IUPAC name of 3-hex-1-ynylcyclohex-2-en-1-one (CID 11194635) is 3-hex-1-ynylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hex-1-ynylcyclohex-2-en-1-one?
The canonical SMILES for 3-hex-1-ynylcyclohex-2-en-1-one is CCCCC#CC1=CC(=O)CCC1.
What is the InChIKey of 3-hex-1-ynylcyclohex-2-en-1-one?
The InChIKey is WBDYUWNZNNPQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h10H,2-4,6,8-9H2,1H3.
What are the key properties of 3-hex-1-ynylcyclohex-2-en-1-one?
3-hex-1-ynylcyclohex-2-en-1-one has a molecular weight of 176.26 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-ynylcyclohex-2-en-1-one is sourced from PubChem (CID 11194635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).