1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one

C13H18O — CID 114964939

IUPAC1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one
SMILESCC#CCC(=O)CC1CC2CCC1C2
InChIInChI=1S/C13H18O/c1-2-3-4-13(14)9-12-8-10-5-6-11(12)7-10/h10-12H,4-9H2,1H3
InChIKeyNNSQZUZGHHJKPL-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.80
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one

1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one (PubChem CID 114964939) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one
PubChem CID114964939
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one
SMILESCC#CCC(=O)CC1CC2CCC1C2
InChIInChI=1S/C13H18O/c1-2-3-4-13(14)9-12-8-10-5-6-11(12)7-10/h10-12H,4-9H2,1H3
InChIKeyNNSQZUZGHHJKPL-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.80
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

1-(2-bicyclo[2.2.1]heptanyl)hept-5-yn-2-one
CID 115801619
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
4-amino-1-(2-bicyclo[2.2.1]heptanyl)heptan-2-one
CID 116607768
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one
CID 116562735
1-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-methylpentan-2-one
CID 105116960
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279
6-amino-1-(2-bicyclo[2.2.1]heptanyl)-5-methylhexan-2-one
CID 116607458
1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol
CID 115779959
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one (CID 114964939) is 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one is CC#CCC(=O)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one?
The InChIKey is NNSQZUZGHHJKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-2-3-4-13(14)9-12-8-10-5-6-11(12)7-10/h10-12H,4-9H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one?
1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one has a molecular weight of 190.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one is sourced from PubChem (CID 114964939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).