1-phenylheptane-1,2-dione

C13H16O2 — CID 10655805

IUPAC1-phenylheptane-1,2-dione
SMILESCCCCCC(=O)C(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
InChIKeyBEBNXVWFUWXUIB-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.02
Rot. Bonds6

About 1-phenylheptane-1,2-dione

1-phenylheptane-1,2-dione (PubChem CID 10655805) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-phenylheptane-1,2-dione.

Molecular Properties

Compound Name1-phenylheptane-1,2-dione
PubChem CID10655805
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-phenylheptane-1,2-dione
SMILESCCCCCC(=O)C(=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3
InChIKeyBEBNXVWFUWXUIB-UHFFFAOYSA-N
XLogP3.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenylheptane-1,2-dione?
The IUPAC name of 1-phenylheptane-1,2-dione (CID 10655805) is 1-phenylheptane-1,2-dione.
What is the SMILES notation for 1-phenylheptane-1,2-dione?
The canonical SMILES for 1-phenylheptane-1,2-dione is CCCCCC(=O)C(=O)c1ccccc1.
What is the InChIKey of 1-phenylheptane-1,2-dione?
The InChIKey is BEBNXVWFUWXUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-5-10-12(14)13(15)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3.
What are the key properties of 1-phenylheptane-1,2-dione?
1-phenylheptane-1,2-dione has a molecular weight of 204.27 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylheptane-1,2-dione is sourced from PubChem (CID 10655805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).