2,8-dioxo-10-phenyldec-9-enoic acid

C16H18O4 — CID 166068161

IUPAC2,8-dioxo-10-phenyldec-9-enoic acid
SMILESO=C(C=Cc1ccccc1)CCCCCC(=O)C(=O)O
InChIInChI=1S/C16H18O4/c17-14(12-11-13-7-3-1-4-8-13)9-5-2-6-10-15(18)16(19)20/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,19,20)
InChIKeyAKQYBJVMICQLRZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.87
Rot. Bonds9

About 2,8-dioxo-10-phenyldec-9-enoic acid

2,8-dioxo-10-phenyldec-9-enoic acid (PubChem CID 166068161) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2,8-dioxo-10-phenyldec-9-enoic acid.

Molecular Properties

Compound Name2,8-dioxo-10-phenyldec-9-enoic acid
PubChem CID166068161
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2,8-dioxo-10-phenyldec-9-enoic acid
SMILESO=C(C=Cc1ccccc1)CCCCCC(=O)C(=O)O
InChIInChI=1S/C16H18O4/c17-14(12-11-13-7-3-1-4-8-13)9-5-2-6-10-15(18)16(19)20/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,19,20)
InChIKeyAKQYBJVMICQLRZ-UHFFFAOYSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-9-amino-1-phenylnon-1-en-3-one
CID 140555712
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
2-methylidene-6-oxo-8-phenyloct-7-enoic acid
CID 54019623
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
CID 169084035
(1E,3E)-1-phenylundeca-1,3-dien-5-one
CID 5373541
(1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione
CID 101384483
(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid
CID 173175041
(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 67316787

Frequently Asked Questions

What is the IUPAC name of 2,8-dioxo-10-phenyldec-9-enoic acid?
The IUPAC name of 2,8-dioxo-10-phenyldec-9-enoic acid (CID 166068161) is 2,8-dioxo-10-phenyldec-9-enoic acid.
What is the SMILES notation for 2,8-dioxo-10-phenyldec-9-enoic acid?
The canonical SMILES for 2,8-dioxo-10-phenyldec-9-enoic acid is O=C(C=Cc1ccccc1)CCCCCC(=O)C(=O)O.
What is the InChIKey of 2,8-dioxo-10-phenyldec-9-enoic acid?
The InChIKey is AKQYBJVMICQLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c17-14(12-11-13-7-3-1-4-8-13)9-5-2-6-10-15(18)16(19)20/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,19,20).
What are the key properties of 2,8-dioxo-10-phenyldec-9-enoic acid?
2,8-dioxo-10-phenyldec-9-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dioxo-10-phenyldec-9-enoic acid is sourced from PubChem (CID 166068161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).