1-phenyloct-7-yn-4-one

C14H16O — CID 105100787

IUPAC1-phenyloct-7-yn-4-one
SMILESC#CCCC(=O)CCCc1ccccc1
InChIInChI=1S/C14H16O/c1-2-3-11-14(15)12-7-10-13-8-5-4-6-9-13/h1,4-6,8-9H,3,7,10-12H2
InChIKeyCHICGNPVGNTOAQ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.99
Rot. Bonds6

About 1-phenyloct-7-yn-4-one

1-phenyloct-7-yn-4-one (PubChem CID 105100787) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-phenyloct-7-yn-4-one.

Molecular Properties

Compound Name1-phenyloct-7-yn-4-one
PubChem CID105100787
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name1-phenyloct-7-yn-4-one
SMILESC#CCCC(=O)CCCc1ccccc1
InChIInChI=1S/C14H16O/c1-2-3-11-14(15)12-7-10-13-8-5-4-6-9-13/h1,4-6,8-9H,3,7,10-12H2
InChIKeyCHICGNPVGNTOAQ-UHFFFAOYSA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.99
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

1,9-diphenylnonan-5-one
CID 23467830
6-oxo-9-phenylnonanenitrile
CID 12034522
8-amino-1-phenyloctan-4-one
CID 116571907
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
1-methylalumanyl-7-phenylheptan-4-one
CID 173147112
1-(methylamino)-7-phenylheptan-4-one
CID 116555547
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400
6-phenyl-1-pyridin-4-ylhexan-3-one
CID 105093114
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
1-pyridin-3-ylhept-6-yn-3-one
CID 105100705
1-(2-methylphenyl)hept-6-yn-3-one
CID 105100824

Frequently Asked Questions

What is the IUPAC name of 1-phenyloct-7-yn-4-one?
The IUPAC name of 1-phenyloct-7-yn-4-one (CID 105100787) is 1-phenyloct-7-yn-4-one.
What is the SMILES notation for 1-phenyloct-7-yn-4-one?
The canonical SMILES for 1-phenyloct-7-yn-4-one is C#CCCC(=O)CCCc1ccccc1.
What is the InChIKey of 1-phenyloct-7-yn-4-one?
The InChIKey is CHICGNPVGNTOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-2-3-11-14(15)12-7-10-13-8-5-4-6-9-13/h1,4-6,8-9H,3,7,10-12H2.
What are the key properties of 1-phenyloct-7-yn-4-one?
1-phenyloct-7-yn-4-one has a molecular weight of 200.28 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyloct-7-yn-4-one is sourced from PubChem (CID 105100787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).