sodium;benzoic acid;octan-1-one

C15H21NaO3 — CID 174690218

IUPACsodium;benzoic acid;octan-1-one
SMILESCCCCCCC[C-]=O.O=C(O)c1ccccc1.[Na+]
InChIInChI=1S/C8H15O.C7H6O2.Na/c1-2-3-4-5-6-7-8-9;8-7(9)6-4-2-1-3-5-6;/h2-7H2,1H3;1-5H,(H,8,9);/q-1;;+1
InChIKeyZYGJBHHTNVBSKY-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.85
Rot. Bonds7

About sodium;benzoic acid;octan-1-one

sodium;benzoic acid;octan-1-one (PubChem CID 174690218) has the molecular formula C15H21NaO3 and a molecular weight of 272.32 g/mol. Its IUPAC name is sodium;benzoic acid;octan-1-one.

Molecular Properties

Compound Namesodium;benzoic acid;octan-1-one
PubChem CID174690218
Molecular FormulaC15H21NaO3
Molecular Weight272.32 g/mol
Exact Mass272.14
IUPAC Namesodium;benzoic acid;octan-1-one
SMILESCCCCCCC[C-]=O.O=C(O)c1ccccc1.[Na+]
InChIInChI=1S/C8H15O.C7H6O2.Na/c1-2-3-4-5-6-7-8-9;8-7(9)6-4-2-1-3-5-6;/h2-7H2,1H3;1-5H,(H,8,9);/q-1;;+1
InChIKeyZYGJBHHTNVBSKY-UHFFFAOYSA-N
XLogP0.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-hydroxybenzoic acid;octadecan-1-one
CID 174913816
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;tetradecylphosphane
CID 175118977
sodium;dodecan-1-one;propanoic acid
CID 174896137
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
benzoic acid;octan-2-one
CID 174815510
benzoic acid;1-pentoxypentane
CID 70815519
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;decan-5-ol
CID 71345643

Frequently Asked Questions

What is the IUPAC name of sodium;benzoic acid;octan-1-one?
The IUPAC name of sodium;benzoic acid;octan-1-one (CID 174690218) is sodium;benzoic acid;octan-1-one.
What is the SMILES notation for sodium;benzoic acid;octan-1-one?
The canonical SMILES for sodium;benzoic acid;octan-1-one is CCCCCCC[C-]=O.O=C(O)c1ccccc1.[Na+].
What is the InChIKey of sodium;benzoic acid;octan-1-one?
The InChIKey is ZYGJBHHTNVBSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O.C7H6O2.Na/c1-2-3-4-5-6-7-8-9;8-7(9)6-4-2-1-3-5-6;/h2-7H2,1H3;1-5H,(H,8,9);/q-1;;+1.
What are the key properties of sodium;benzoic acid;octan-1-one?
sodium;benzoic acid;octan-1-one has a molecular weight of 272.32 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzoic acid;octan-1-one is sourced from PubChem (CID 174690218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).