1-cycloheptylpent-4-yn-1-one

C12H18O — CID 65398839

IUPAC1-cycloheptylpent-4-yn-1-one
SMILESC#CCCC(=O)C1CCCCCC1
InChIInChI=1S/C12H18O/c1-2-3-10-12(13)11-8-6-4-5-7-9-11/h1,11H,3-10H2
InChIKeyRUQTVDULQHIHPT-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.94
Rot. Bonds3

About 1-cycloheptylpent-4-yn-1-one

1-cycloheptylpent-4-yn-1-one (PubChem CID 65398839) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-cycloheptylpent-4-yn-1-one.

Molecular Properties

Compound Name1-cycloheptylpent-4-yn-1-one
PubChem CID65398839
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-cycloheptylpent-4-yn-1-one
SMILESC#CCCC(=O)C1CCCCCC1
InChIInChI=1S/C12H18O/c1-2-3-10-12(13)11-8-6-4-5-7-9-11/h1,11H,3-10H2
InChIKeyRUQTVDULQHIHPT-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptylpent-4-yn-1-one?
The IUPAC name of 1-cycloheptylpent-4-yn-1-one (CID 65398839) is 1-cycloheptylpent-4-yn-1-one.
What is the SMILES notation for 1-cycloheptylpent-4-yn-1-one?
The canonical SMILES for 1-cycloheptylpent-4-yn-1-one is C#CCCC(=O)C1CCCCCC1.
What is the InChIKey of 1-cycloheptylpent-4-yn-1-one?
The InChIKey is RUQTVDULQHIHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-3-10-12(13)11-8-6-4-5-7-9-11/h1,11H,3-10H2.
What are the key properties of 1-cycloheptylpent-4-yn-1-one?
1-cycloheptylpent-4-yn-1-one has a molecular weight of 178.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptylpent-4-yn-1-one is sourced from PubChem (CID 65398839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).