1-phenylundec-10-yne-1,3-dione

C17H20O2 — CID 86258648

IUPAC1-phenylundec-10-yne-1,3-dione
SMILESC#CCCCCCCC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C17H20O2/c1-2-3-4-5-6-10-13-16(18)14-17(19)15-11-8-7-9-12-15/h1,7-9,11-12H,3-6,10,13-14H2
InChIKeyFBCGGARASDACOQ-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.80
Rot. Bonds9

About 1-phenylundec-10-yne-1,3-dione

1-phenylundec-10-yne-1,3-dione (PubChem CID 86258648) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-phenylundec-10-yne-1,3-dione.

Molecular Properties

Compound Name1-phenylundec-10-yne-1,3-dione
PubChem CID86258648
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name1-phenylundec-10-yne-1,3-dione
SMILESC#CCCCCCCC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C17H20O2/c1-2-3-4-5-6-10-13-16(18)14-17(19)15-11-8-7-9-12-15/h1,7-9,11-12H,3-6,10,13-14H2
InChIKeyFBCGGARASDACOQ-UHFFFAOYSA-N
XLogP3.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 159981687
5-(3,5-dioxo-5-phenylpentyl)sulfanyl-1-phenylpentane-1,3-dione
CID 20510698
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
N-but-3-ynyl-4-oxo-4-phenylbutanamide
CID 90537846
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-phenyldecane-1,3,6,9-tetrone
CID 132518013
1-phenyloct-7-yn-4-one
CID 105100787
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
1,8-diphenyloctane-1,4,8-trione
CID 140639847

Frequently Asked Questions

What is the IUPAC name of 1-phenylundec-10-yne-1,3-dione?
The IUPAC name of 1-phenylundec-10-yne-1,3-dione (CID 86258648) is 1-phenylundec-10-yne-1,3-dione.
What is the SMILES notation for 1-phenylundec-10-yne-1,3-dione?
The canonical SMILES for 1-phenylundec-10-yne-1,3-dione is C#CCCCCCCC(=O)CC(=O)c1ccccc1.
What is the InChIKey of 1-phenylundec-10-yne-1,3-dione?
The InChIKey is FBCGGARASDACOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-2-3-4-5-6-10-13-16(18)14-17(19)15-11-8-7-9-12-15/h1,7-9,11-12H,3-6,10,13-14H2.
What are the key properties of 1-phenylundec-10-yne-1,3-dione?
1-phenylundec-10-yne-1,3-dione has a molecular weight of 256.34 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylundec-10-yne-1,3-dione is sourced from PubChem (CID 86258648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).