3-hex-1-ynyl-2-phenylcyclohexan-1-one

C18H22O — CID 72778560

IUPAC3-hex-1-ynyl-2-phenylcyclohexan-1-one
SMILESCCCCC#CC1CCCC(=O)C1c1ccccc1
InChIInChI=1S/C18H22O/c1-2-3-4-6-10-16-13-9-14-17(19)18(16)15-11-7-5-8-12-15/h5,7-8,11-12,16,18H,2-4,9,13-14H2,1H3
InChIKeyQBVMJBHTFMXTTJ-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.33
Rot. Bonds3

About 3-hex-1-ynyl-2-phenylcyclohexan-1-one

3-hex-1-ynyl-2-phenylcyclohexan-1-one (PubChem CID 72778560) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-hex-1-ynyl-2-phenylcyclohexan-1-one.

Molecular Properties

Compound Name3-hex-1-ynyl-2-phenylcyclohexan-1-one
PubChem CID72778560
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name3-hex-1-ynyl-2-phenylcyclohexan-1-one
SMILESCCCCC#CC1CCCC(=O)C1c1ccccc1
InChIInChI=1S/C18H22O/c1-2-3-4-6-10-16-13-9-14-17(19)18(16)15-11-7-5-8-12-15/h5,7-8,11-12,16,18H,2-4,9,13-14H2,1H3
InChIKeyQBVMJBHTFMXTTJ-UHFFFAOYSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.33
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-ynyl-2-phenylcyclohexan-1-one?
The IUPAC name of 3-hex-1-ynyl-2-phenylcyclohexan-1-one (CID 72778560) is 3-hex-1-ynyl-2-phenylcyclohexan-1-one.
What is the SMILES notation for 3-hex-1-ynyl-2-phenylcyclohexan-1-one?
The canonical SMILES for 3-hex-1-ynyl-2-phenylcyclohexan-1-one is CCCCC#CC1CCCC(=O)C1c1ccccc1.
What is the InChIKey of 3-hex-1-ynyl-2-phenylcyclohexan-1-one?
The InChIKey is QBVMJBHTFMXTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-2-3-4-6-10-16-13-9-14-17(19)18(16)15-11-7-5-8-12-15/h5,7-8,11-12,16,18H,2-4,9,13-14H2,1H3.
What are the key properties of 3-hex-1-ynyl-2-phenylcyclohexan-1-one?
3-hex-1-ynyl-2-phenylcyclohexan-1-one has a molecular weight of 254.37 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-ynyl-2-phenylcyclohexan-1-one is sourced from PubChem (CID 72778560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).