3-but-3-enylcyclohexan-1-one

C10H16O — CID 566226

IUPAC3-but-3-enylcyclohexan-1-one
SMILESC=CCCC1CCCC(=O)C1
InChIInChI=1S/C10H16O/c1-2-3-5-9-6-4-7-10(11)8-9/h2,9H,1,3-8H2
InChIKeyRPHSBKFTOZOTRQ-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.71
Rot. Bonds3

About 3-but-3-enylcyclohexan-1-one

3-but-3-enylcyclohexan-1-one (PubChem CID 566226) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-but-3-enylcyclohexan-1-one.

Molecular Properties

Compound Name3-but-3-enylcyclohexan-1-one
PubChem CID566226
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3-but-3-enylcyclohexan-1-one
SMILESC=CCCC1CCCC(=O)C1
InChIInChI=1S/C10H16O/c1-2-3-5-9-6-4-7-10(11)8-9/h2,9H,1,3-8H2
InChIKeyRPHSBKFTOZOTRQ-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enylcyclohexan-1-one?
The IUPAC name of 3-but-3-enylcyclohexan-1-one (CID 566226) is 3-but-3-enylcyclohexan-1-one.
What is the SMILES notation for 3-but-3-enylcyclohexan-1-one?
The canonical SMILES for 3-but-3-enylcyclohexan-1-one is C=CCCC1CCCC(=O)C1.
What is the InChIKey of 3-but-3-enylcyclohexan-1-one?
The InChIKey is RPHSBKFTOZOTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-2-3-5-9-6-4-7-10(11)8-9/h2,9H,1,3-8H2.
What are the key properties of 3-but-3-enylcyclohexan-1-one?
3-but-3-enylcyclohexan-1-one has a molecular weight of 152.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enylcyclohexan-1-one is sourced from PubChem (CID 566226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).