benzoic acid;octan-2-one

C15H22O3 — CID 174815510

IUPACbenzoic acid;octan-2-one
SMILESCCCCCCC(C)=O.O=C(O)c1ccccc1
InChIInChI=1S/C8H16O.C7H6O2/c1-3-4-5-6-7-8(2)9;8-7(9)6-4-2-1-3-5-6/h3-7H2,1-2H3;1-5H,(H,8,9)
InChIKeyDFZDGWSWVWMSRI-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.93
Rot. Bonds6

About benzoic acid;octan-2-one

benzoic acid;octan-2-one (PubChem CID 174815510) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is benzoic acid;octan-2-one.

Molecular Properties

Compound Namebenzoic acid;octan-2-one
PubChem CID174815510
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namebenzoic acid;octan-2-one
SMILESCCCCCCC(C)=O.O=C(O)c1ccccc1
InChIInChI=1S/C8H16O.C7H6O2/c1-3-4-5-6-7-8(2)9;8-7(9)6-4-2-1-3-5-6/h3-7H2,1-2H3;1-5H,(H,8,9)
InChIKeyDFZDGWSWVWMSRI-UHFFFAOYSA-N
XLogP3.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
alumanyl octadecanoate;benzoic acid
CID 174060055
benzoic acid;tetradecylphosphane
CID 175118977
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenyldodecane-1,11-dione
CID 13147766
1-phenylheptadecan-1-one
CID 577626
anisole;hexadecan-2-one
CID 167511071
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
decan-2-one
CID 12741

Frequently Asked Questions

What is the IUPAC name of benzoic acid;octan-2-one?
The IUPAC name of benzoic acid;octan-2-one (CID 174815510) is benzoic acid;octan-2-one.
What is the SMILES notation for benzoic acid;octan-2-one?
The canonical SMILES for benzoic acid;octan-2-one is CCCCCCC(C)=O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;octan-2-one?
The InChIKey is DFZDGWSWVWMSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C7H6O2/c1-3-4-5-6-7-8(2)9;8-7(9)6-4-2-1-3-5-6/h3-7H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;octan-2-one?
benzoic acid;octan-2-one has a molecular weight of 250.34 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;octan-2-one is sourced from PubChem (CID 174815510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).