1-cycloheptylhex-5-yn-2-one

C13H20O — CID 114972742

IUPAC1-cycloheptylhex-5-yn-2-one
SMILESC#CCCC(=O)CC1CCCCCC1
InChIInChI=1S/C13H20O/c1-2-3-10-13(14)11-12-8-6-4-5-7-9-12/h1,12H,3-11H2
InChIKeyOEFQHLDGMNODDY-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.33
Rot. Bonds4

About 1-cycloheptylhex-5-yn-2-one

1-cycloheptylhex-5-yn-2-one (PubChem CID 114972742) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-cycloheptylhex-5-yn-2-one.

Molecular Properties

Compound Name1-cycloheptylhex-5-yn-2-one
PubChem CID114972742
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-cycloheptylhex-5-yn-2-one
SMILESC#CCCC(=O)CC1CCCCCC1
InChIInChI=1S/C13H20O/c1-2-3-10-13(14)11-12-8-6-4-5-7-9-12/h1,12H,3-11H2
InChIKeyOEFQHLDGMNODDY-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.33
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-cycloheptylpent-4-yn-1-one
CID 65398839
4-chloro-1-cyclopentylbutan-2-one
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CID 103709024
4-cyclohexyl-1-(oxan-4-yl)butan-2-one
CID 114969110
1-cyclohexyl-5-methylhex-5-en-2-one
CID 58107373
3-cycloheptyl-1-cyclopropylpropan-1-one
CID 82923813
1-cyclohexylhex-5-yn-1-one
CID 10354296
8-amino-1-cyclohexyloctan-2-one
CID 116551525
1-cyclohexylnonan-2-one
CID 22768059
1-cyclohexyl-4-(cyclopropylamino)butan-2-one
CID 116559352
N-but-3-ynyl-2-cyclobutylacetamide
CID 103707500
2-cyclohexyl-N-ethynylacetamide
CID 69021361

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptylhex-5-yn-2-one?
The IUPAC name of 1-cycloheptylhex-5-yn-2-one (CID 114972742) is 1-cycloheptylhex-5-yn-2-one.
What is the SMILES notation for 1-cycloheptylhex-5-yn-2-one?
The canonical SMILES for 1-cycloheptylhex-5-yn-2-one is C#CCCC(=O)CC1CCCCCC1.
What is the InChIKey of 1-cycloheptylhex-5-yn-2-one?
The InChIKey is OEFQHLDGMNODDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-10-13(14)11-12-8-6-4-5-7-9-12/h1,12H,3-11H2.
What are the key properties of 1-cycloheptylhex-5-yn-2-one?
1-cycloheptylhex-5-yn-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptylhex-5-yn-2-one is sourced from PubChem (CID 114972742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).